Spectroscopy and computation of hydrogen-bonded systems:
Gespeichert in:
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| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Weinheim
WILEY-VCH
[2023]
|
| Schlagworte: | |
| Online-Zugang: | Kurzbeschreibung Inhaltsverzeichnis |
| Beschreibung: | xii, 531 Seiten Illustrationen, Diagramme |
| ISBN: | 9783527349722 |
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| 020 | |a 9783527349722 |c hbk. |9 978-3-527-34972-2 | ||
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| 245 | 1 | 0 | |a Spectroscopy and computation of hydrogen-bonded systems |c edited by Marek J. Wójcik and Yukihiro Ozaki |
| 264 | 1 | |a Weinheim |b WILEY-VCH |c [2023] | |
| 264 | 4 | |c © 2023 | |
| 300 | |a xii, 531 Seiten |b Illustrationen, Diagramme | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 650 | 0 | 7 | |a Spektroskopie |0 (DE-588)4056138-0 |2 gnd |9 rswk-swf |
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| 653 | |a Chemie | ||
| 653 | |a Chemistry | ||
| 653 | |a Computational Chemistry & Molecular Modeling | ||
| 653 | |a Computational Chemistry u. Molecular Modeling | ||
| 653 | |a Materials Characterization | ||
| 653 | |a Materials Science | ||
| 653 | |a Materialwissenschaften | ||
| 653 | |a Spectroscopy | ||
| 653 | |a Spektroskopie | ||
| 653 | |a Werkstoffprüfung | ||
| 653 | |a CH15: Spektroskopie | ||
| 653 | |a CHD0: Computational Chemistry u. Molecular Modeling | ||
| 653 | |a MSA0: Werkstoffprüfung | ||
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| 689 | 0 | 3 | |a Computerunterstütztes Verfahren |0 (DE-588)4139030-1 |D s |
| 689 | 0 | |5 DE-604 | |
| 700 | 1 | |a Wójcik, Marek J. |0 (DE-588)1181829801 |4 edt | |
| 700 | 1 | |a Ozaki, Yukihiro |d 1949- |0 (DE-588)1181830729 |4 edt | |
| 710 | 2 | |a Wiley-VCH |0 (DE-588)16179388-5 |4 pbl | |
| 776 | 0 | 8 | |i Erscheint auch als |n Online-Ausgabe, PDF |z 978-3-527-83489-1 |
| 776 | 0 | 8 | |i Erscheint auch als |n Online-Ausgabe, EPUB |z 978-3-527-83490-7 |
| 776 | 0 | 8 | |i Erscheint auch als |n Online-Ausgabe |z 978-3-527-83491-4 |
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| 999 | |a oai:aleph.bib-bvb.de:BVB01-034093261 | ||
Datensatz im Suchindex
| _version_ | 1804184925823303680 |
|---|---|
| adam_text | CONTENTS
PART
I
THEORY
1
1
LINEAR
RESPONSE
THEORY
APPLICATIONS
TO
IR
SPECTRA
OF
H-BONDED
CYCLIC
DIMERS
TAKING
INTO
ACCOUNT
THE
SURROUNDING.
UPDATING
CONTRIBUTIONS
INVOLVING
DAVYDOV
COUPLING,
FERMI
RESONANCES
AND
ELECTRICAL
ANHARMONICITY
3
PAUL
BLAISE
AND
OLIVIER
HENRI-ROUSSEAU
1.1
INTRODUCTION
3
1.2
DIMER
STRONG
ANHARMONIC
COUPLING
THEORY
3
1.2.1
DIFFERENT
THEORETICAL
SITUATIONS
3
1.2.1.1
STRONG
ANHARMONIC
COUPLING
WITHIN
ADIABATIC
APPROXIMATION
FOR
MONOMER
3
1.2.1.2
INTRODUCTION
OF
FERMI
RESONANCES
6
1.2.1.3
H-BONDED
CENTROSYMMETRIC
DIMER
8
1.2.1.4
DIMER
INVOLVING
DAMPING,
DAVYDOV
COUPLING,
AND
FERMI
RESONANCES
12
1.2.2
THE
SPECTRAL
DENSITY
13
1.3
COMPARISON
WITH
EXPERIMENTS
14
1.3.1
CARBOXYLIC
ACID
DIMERS
IGNORING
FERMI
RESONANCES
14
1.3.1.1
GASEOUS
AND
LIQUID
ACETIC
ACID
DIMERS
14
1.3.1.2
GASEOUS
ACRYLIC
AND
PROPYNOIC
ACIDS
15
1.3.2
CARBOXYLIC
ACIDS
TAKING
INTO
ACCOUNT
FERMI
RESONANCES
16
1.3.2.1
CRYSTALLINE
ADIPIC
ACID
16
1.3.2.2
CRYSTALLINE
POLARIZED
AND
UNPOLARIZED
GLUTARIC
ACID
TAKING
INTO
ACCOUNT
FERMI
RESONANCES
17
1.3.2.3
CRYSTALLINE
THIOPHENEACETIC
ACID
AND
THIOPHENEACRYLIC
ACIDS
17
1.3.2.4
1.2-NAPHTYLACETIC
ACID
(2-NA)
CRYSTALS
20
1.3.2.5
CRYSTALLINE
ASPIRIN
DIMERS
INVOLVING
SLOW
MODE
MORSE
POTENTIAL
23
1.3.2.6
PHTHALIC
AND
TEREPHTHALIC
ACID
CRYSTALS
25
1.3.2.7
LIQUID
FORMIC
ACID
MIXING
OF
MONOMER
AND
DIMER
27
VI
CONTENTS
13.2.8
CRYSTALLINE
FUROIC
ACID
DIMER
WITH
SLOW
MODE
MORSE
POTENTIAL
AND
FERMI
RESONANCES
28
13.2.9
13.2.10
1.3.2.11
1.4
1.5
OTHER
KINDS
OF
H-BONDED
COMPOUNDS
31
PHOSPHINIC
ACID
DIMER
31
MONOMER
OF
(CH,),0
YY
YY
YY
HCL
33
CONCLUSION
36
ACKNOWLEDGMENT
36
REFERENCES
36
2
DYNAMIC
INTERACTIONS
SHAPING
VIBRATIONAL
SPECTRA
OF
HYDROGEN-BONDED
SYSTEMS
39
MAREK
J.
WOJCIK,
MATEUSZ
BRELA,
LUKASZ
BODA,
MAREK
BOCZAR,
AND
TAKAHITO
NAKAJIMA
2.1
2.2
INTRODUCTION
39
THEORETICAL
MODEL
OF
THE
INFRARED
SPECTRA
OF
GASEOUS
(CH
3
)
2
O-HC1
AND
(CH
3
)
2
O-HF
COMPLEXES
42
2.3
SIMULATION
OF
THE
C1-H(D)
AND
F-H
STRETCHING
BANDS
IN
THE
DME-H(D)C1
AND
DME-HF
COMPLEXES
45
2.4
2.5
METHODOLOGY
OF
MOLECULAR
DYNAMICS
47
SPECTROSCOPIC
STUDY
OF
URACIL,
1
-METHYLURACIL,
AND
L-METHYL-4-THIOURACIL
49
2.6
HYDROGEN
BOND
INTERACTION
DYNAMICS
IN
THE
ADENINE
AND
THYMINE
CRYSTALS
50
2.7
2.8
2.9
GUANINE
AND
CYTOSINE
CRYSTALS
51
SPECTROSCOPIC
SIGNATURE
FOR
FERROELECTRIC
ICE
52
CONCLUSIONS
55
ACKNOWLEDGMENT
56
REFERENCES
56
3
TRAJECTORY
ON-THE-FLY
MOLECULAR
DYNAMICS
APPROACH
TO
TUNNELING
SPLITTING
IN
THE
ELECTRONIC
GROUND
AND
EXCITED
STATES
67
TETSUYA
TAKETSUGU
AND
YUSUKE
OOTANI
3.1
3.2
3.3
3.3.1
3.3.2
3.3.3
3.4
INTRODUCTION
67
SEMICLASSICAL
TUNNELING
APPROACH
69
RESULTS
AND
DISCUSSION
71
UMBRELLA
INVERSION
OF
AMMONIA
72
INTRAMOLECULAR
HYDROGEN
TRANSFER
IN
MALONALDEHYDE
73
EXCITED
STATE
INTRAMOLECULAR
HYDROGEN
TRANSFER
IN
TROPOLONE
75
CONCLUSIONS
79
ACKNOWLEDGMENTS
79
REFERENCES
80
CONTENTS
VII
PART
II
SPECTROSCOPY
83
4
SPECTROSCOPIC
SIGNATURES
OF
LOW-BARRIER
HYDROGEN
BONDING
IN
NEUTRAL
SPECIES
85
LIDOR
FOGUEL,
ZACHARY
N.
VEALEY,
AND
PATRICK
H.
VACCARO
4.1
4.2
4.2.1
4.2.2
4.2.3
4.2.4
4.2.5
4.2.6
4.3
INTRODUCTION
85
SPECTROSCOPIC
METRICS
FOR HYDROGEN
BONDING
87
CONTINUUM
OF
HYDROGEN
BONDING
87
RELATIONSHIP
TO
TUNNELING
92
GROUND-STATE
PROPERTIES
OF
MODEL
SYSTEMS
93
EXCITED-STATE
SPECTROSCOPY
OF
6-HYDROXY-2-FORMYLFULVENE
98
GROUND-STATE
SPECTROSCOPY
OF
6-HYDROXY-2-FORMYLFULVENE
102
EXCITED-STATE
PROPERTIES
OF
MODEL
SYSTEMS
105
CONCLUDING
REMARKS
108
ACKNOWLEDGMENTS
109
REFERENCES
109
5
HYDROGEN-BONDING
INTERACTIONS
USING
EXCESS
SPECTROSCOPY
123
YAQIAN
WANG
AND
ZHIWU
YU
5.1
5.1.1
5.1.2
5.1.3
5.2
5.3
5.3.1
5.3.2
5.3.3
5.3.4
INTRODUCTION
OF
HYDROGEN
BOND
123
DEFINITION
OF
HYDROGEN
BOND
123
THE
CRITERIA
OF
THE
EXISTENCE
OF
HYDROGEN
BONDS
124
THE
STRENGTH
OF
HYDROGEN
BONDS
125
THEORY
OF
EXCESS
SPECTROSCOPY
126
STUDIES
OF
HYDROGEN
BONDS
BY
EXCESS
IR
129
CLASSICAL
HYDROGEN
BONDS
129
CHARGE
ASSISTED
HYDROGEN
BONDS
131
COOPERATIVE
RESONANCE-ASSISTED
HYDROGEN
BONDS
134
WEAK/MODERATE
HYDROGEN
BONDS
138
REFERENCES
142
6
INTRAMOLECULAR
HYDROGEN
BONDING
IN
PORPHYRIN
ISOMERS
145
JACEK
WALUK
6.1
6.2
6.2.1
6.2.2
6.2.3
6.2.4
6.2.5
6.2.6
INTRODUCTION
145
H-BOND
CHARACTERISTICS
146
PORPHINE
(1)
147
PORPHYCENE
(2)
148
HEMIPORPHYCENE
(3)
150
CORRPHYCENE
(4)
152
ISOPORPHYCENE
(5)
154
PORPHYRIN-(2.2.0.0)
(6)
156
VIII
CONTENTS
6.2.7
6.2.8
6.2.9
6.2.10
6.3
6.4
6.5
6.6
PORPHYRIN-(3.
1.0.0)
(7)
157
PORPHYRIN-(4.0.0.0)
(8)
158
INVERTED/CONFUSED
PORPHYRIN
(9)
162
NEO-CONFUSED
PORPHYRIN
(10)
164
CORRELATIONS
BETWEEN
GEOMETRY
AND
HB
STRENGTH
165
PARAMETERS
THAT
CAN
DESCRIBE
THE
HB
STRENGTH
167
TAUTOMERIZATION
MECHANISMS
168
SUMMARY
169
ACKNOWLEDGMENTS
170
REFERENCES
170
7
ISOTOPE
EFFECTS
IN
HYDROGEN
BOND
RESEARCH
173
POUL
ERIK
HANSEN
7.1
7.2
7.3
7.4
7.5
7.6
7.6.1
7.6.2
7.6.3
INTRODUCTION
173
HYDROGEN
BOND
POTENTIALS
173
CALCULATIONS
175
HYDROGEN
BOND
TYPES
176
DEUTERIUM
ISOTOPE
EFFECTS
ON
CHEMICAL
SHIFTS
176
INTRAMOLECULAR
HYDROGEN
BONDS
177
TWO-BOND
DEUTERIUM
ISOTOPE
EFFECTS
ON
13
C
CHEMICAL
SHIFTS
178
LONG-RANGE
ISOTOPE
EFFECTS
184
ONE-BOND
DEUTERIUM
ISOTOPE
EFFECTS
ON
15
N
CHEMICAL
SHIFTS
IN
SOLUTION
185
7.7
7.7.1
7.7.2
7.8
7.9
7.10
7.10.1
7.11
7.12
7.13
7.14
7.15
7.15.1
7.16
BIOLOGICAL
SYSTEMS
185
PROTEINS
185
DEUTERIUM
ISOTOPE
EFFECTS
ON
1H
CHEMICAL
SHIFTS
187
INTERMOLECULAR
HYDROGEN
BONDS
187
PRIMARY
ISOTOPE
EFFECTS
189
ISOTOPE
EFFECTS
AND
ACIDITY
191
ISOTOPE
EFFECTS
TO
DETERMINE
PROTONATION
STATES
191
SOLVENT
ISOTOPE
EFFECTS
AND
EXCHANGE
RATES
192
EXCHANGE
IN
THE
SOLID-STATE
192
HYDROGEN
BOND
ENERGIES
193
TAUTOMERISM
194
SOLID-STATE
NMR
197
DEUTERIUM
ISOTOPE
EFFECTS
ON
15
N
CHEMICAL
SHIFTS
199
CONCLUSIONS
202
REFERENCES
203
8
INTRAMOLECULAR
HYDROGEN
BONDING:
SHAPING
CONFORMERS
STRUCTURE
AND
STABILITY
213
GUICE
O.
UDIZ
AND
RUI
FAUSTO
8.1
INTRODUCTION
213
CONTENTS
IX
8.2
THE
HALOGEN-SUBSTITUTED
ACETIC
ACIDS
CF
3
COOH,
CC1
3
COOH,
AND
CBROOH:
IMPLICATIONS
OF
IMHB
ON
STRUCTURE
AND
CONFORMERS
STABILITIES
215
8.3
THE
SIGNIFICANCE
OF
IMHB
IN
THE
ORTHO
CHLORO
AND
FLUORO-SUBSTITUTED
BENZOIC
ACIDS
219
8.4
IMHB
IN
THIOTROPOLONE:
SCULPTURING
THE
BIDIRECTIONAL
INFRARED-INDUCED
BOND-BREAKING/BOND-FORMING
TAUTOMERIZATION
225
8.5
CONCLUSION
228
ACKNOWLEDGMENTS
229
REFERENCES
229
9
HYDROGEN
BONDING
FROM
PERSPECTIVE
OF
OVERTONES
AND
COMBINATION
MODES:
NEAR-INFRARED
SPECTROSCOPIC
STUDY
233
MIROSLAW
A.
CZARNECKI,
YUSUKE
MORISAWA,
AND
YUKIHIRO
OZAKI
9.1
9.2
9.3
INTRODUCTION
233
INVESTIGATION
OF
HYDROGEN
BONDING
OF
WATER
BY
NIR
SPECTROSCOPY
235
THE
CHAIN
LENGTH
EFFECT
ON
THE
DEGREE
OF
SELF-ASSOCIATION
OF
1-ALCOHOLS
237
9.4
COMBINED
NIR
AND
DIELECTRIC
STUDY
ON
ASSOCIATION
OF
1-HEXANOL
IN
N-HEXANE
240
9.5
NIR
STUDIES
OF
MICROHETEROGENEITY
IN
ALCOHOL/ALCOHOL
AND
ALCOHOL/ALKANE
BINARY
MIXTURES
241
9.6
OVERTONES
OF
VC=N
VIBRATION
AS
A
PROBE
OF
MOLECULAR
STRUCTURE
OF
NITRILES
244
9.7
WEAK
HYDROGEN
BOND
IN
POLY(3-HYDROXYBUTYRATE)
(PHB)
STUDIED
BY
NIR
SPECTROSCOPY
246
9.8
9.9
STUDIES
OF
HYDROGEN
BONDING
BY
USE
OF
HIGHER
OVERTONES
249
COMPARISON
OF
HYDROGEN
BONDING
EFFECTS
AND
SOLVENT
EFFECTS
ON
WAVE
NUMBERS AND
INTENSITIES
OF
THE
FUNDAMENTAL
AND
FIRST
OVERTONE
OF
THE
N-H
STRETCHING
MODE
OF
PYRROLE
STUDIED
BY
NIR/IR
SPECTROSCOPY
AND
ONE-DIMENSIONAL
VIBRATIONAL
SCHRODINGER
EQUATION
APPROACH
252
9.10
SUMMARY
256
ACKNOWLEDGMENTS
257
REFERENCES
257
10
DIRECT
OBSERVATION
AND
KINETIC
MAPPING
OF
POINT-TO-POINT
PROTON
TRANSFER
OF
A
HYDROXY-PHOTOACID
TO
MULTIPLE
(COMPETING)
INTRAMOLECULAR
PROTONATION
SITES
261
DINA
PINES,
DAN
ELIOVICH,
DANIEL
AMINOV,
MARK
SIGALOV,
DAN
HUPPERT,
AND
EHUD
PINES
10.1
10.2
INTRODUCTION
261
FROM
INTERMOLECULAR
PROTON
TRANSFER
TO
SOLVENT
TO
INTRAMOLECULAR
POINT-TO-POINT
TRANSFER
IN
1:1
HYDROGEN-BONDING
COMPLEXES
OF
WATER
WITH
BIFUNCTIONAL
OH
PHOTOACIDS
270
CONTENTS
103
WATER
IS
ABLE
TO
DONATE
AND
ACCEPT
AN
H-BOND
AS
DEMONSTRATED
BY
IR
ABSORPTION
IN
1:1
WATER-(ACID
OR
BASE)
COMPLEXES
273
10.4
PROTON
TRANSFER
ALONG
WITH
WATER
BRIDGES
IN
ACETONITRILE
(ACN)
SPANNING
THE
DISTANCE
BETWEEN
AN
ACIDIC
AND A
BASIC
SIDE
GROUPS
OF
BIFUNCTIONAL
PHOTOACIDS
274
10.5
TIME-RESOLVED
FLUORESCENCE
MEASUREMENTS
OF
PROTON
TRANSFER
ALONG
WITH
WATER
BRIDGES
277
10.6
10.7
ISOTOPE
D/H
EFFECT
283
INSIGHTS
INTO
THE
MECHANISM
OF
PROTON
TRANSFER
THROUGH
ONE-WATER
BRIDGE
IN
BIFUNCTIONAL
2-NAPHTHOLS
285
10.8
SUMMARY
288
ACKNOWLEDGMENTS
289
REFERENCES
289
11
SPECTROSCOPIC
DETERMINATION
OF
HYDROGEN
BOND
ENERGIES
293
MAUSUMI
GOSWAMI
AND
ELANGONNAN
ARUNAN
11.1
11.2
11.2.1
INTRODUCTION
293
BINDING ENERGY
MEASUREMENT
INVOLVING
INFRARED
(IR)
EXCITATION
296
MEASUREMENT
OF
THE
DISSOCIATION
ENERGY
OF
H-BONDED
COMPLEXES
THROUGH
VIBRATIONAL
PRE-DISSOCIATION
DYNAMICS
VIA
INFRARED
EXCITATION
296
11.2.1.1
11.2.1.2
11.2.2
OPTOTHERMAL
BOLOMETRIC
DETERMINATION
297
VELOCITY
MAP
IMAGING
299
DETERMINATION
OF
GIBBS
FREE
ENERGY
OF
H-BONDED
COMPLEX
FORMATION
BY
INFRARED
SPECTROSCOPY
307
11.23
MEASUREMENT
OF
BINDING
ENERGY
OF
H-BONDED
COMPLEXES
BY
IR-UV
DOUBLE
RESONANCE
SPECTROSCOPY
314
113
DETERMINATION
OF
THE
BINDING
ENERGY
OF
H-BONDED
COMPLEXES
USING
SPECTROSCOPIC
TECHNIQUES
INVOLVING
ELECTRONIC
EXCITATION
316
113.1
DETERMINATION
OF
H-BOND
DISSOCIATION
ENERGY
THROUGH
MULTIPHOTON
IONIZATION
TECHNIQUES
316
113.2
DETERMINATION
OF
THE
DISSOCIATION
ENERGY
OF
CATIONIC
H-BONDED
COMPLEXES
THROUGH
BIRGE-SPONER
EXTRAPOLATION
325
113.3
DETERMINATION
OF
THE
DISSOCIATION
ENERGY
OF
H-BONDED
COMPLEXES
USING
SEP-REMPI
TECHNIQUE
328
11.4
ESTIMATION
OF
THE
WELL
DEPTH
OF
H-BONDING
INTERACTIONS
THROUGH
MICROWAVE
SPECTROSCOPY
332
11.5
CONCLUSION
335
REFERENCES
336
12
IR
AND
NMR
SPECTRAL
DIAGNOSTICS
OF
HYDROGEN
BOND
ENERGY
AND
GEOMETRY
345
PETER
M.
TOLSTOY
AND
ELENA
YU.
TUPIKINA
12.1
INTRODUCTION
345
CONTENTS
XI
12.1.1
12.1.2
12.2
12.2.1
12.2.2
12.2.3
12.2.3.1
12.2.3.2
12.2.3.3
12.2.3.4
12.2.3.5
12.2.3.6
12.2.4
12.2.4.1
12.2.4.2
12.2.4.3
12.3
12.3.1
12.3.2
12.3.3
12.3.3.1
12.3.3.2
12.3.3.3
12.3.3.4
12.3.3.5
12.3.3.6
SOLVING
THE
REVERSE
SPECTROSCOPIC
PROBLEM
345
SPECTRAL
MARKERS
FOR
PROTON
TRANSFER
AND
H-BOND
LENGTH
346
SPECTRAL
CHARACTERIZATION
OF
HYDROGEN
BOND
GEOMETRY
348
DESCRIPTION
OF
HYDROGEN
BOND
GEOMETRY
348
AVERAGING
OF
NMR
PARAMETERS
AND
PROTON
TAUTOMERISM
350
NMR
HYDROGEN
BOND
CORRELATIONS
353
OHO
BONDS
-
IH
CHEMICAL
SHIFTS
353
OHO
BONDS
-
13
C
AND
31
P
NMR
CHEMICAL
SHIFTS
356
OHN
BONDS
360
NHN
BONDS
363
FHF,
FHN,
AND
FHO
BONDS
365
VICINAL
H/D
ISOTOPE
EFFECTS
369
IR
HYDROGEN
BOND
CORRELATIONS
371
PROTON
DONOR
STRETCHING
VIBRATION
371
PROTON
DONOR
DEFORMATIONAL
VIBRATIONS
374
CARBONYL
STRETCHING
VIBRATION
375
SPECTRAL
MARKERS
FOR
HYDROGEN
BOND
ENERGY
375
DEFINING
HYDROGEN
BOND
ENERGY
375
NMR
CHARACTERIZATION
OF
H-BOND
ENERGY
377
IR
CHARACTERIZATION
OF
H-BOND
ENERGY
378
PROTON
DONOR
STRETCHING
BAND
SHIFT
378
PROTON
DONOR
STRETCHING
BAND
INTENSITY
384
PROTON
DONOR
DEFORMATIONAL
VIBRATIONS
385
LOW-FREQUENCY
HYDROGEN
BOND
STRETCHING
FREQUENCY
385
STRETCHING
VIBRATIONS
FORCE
CONSTANTS
386
CARBONYL
STRETCHING
VIBRATION
387
REFERENCES
387
13
ATR-FAR-ULTRAVIOLET
SPECTROSCOPY
HOLDS
UNIQUE
ADVANTAGES
FOR
INVESTIGATING
HYDROGEN
BONDINGS
AND
INTERMOLECULAR
INTERACTIONS
OF
MOLECULES
IN
CONDENSED
PHASE
409
YUSUKE
MORISAWA,
TAKEYOSHI
GOTO,
NOMI
UENO,
AND
YUKIHIRO
OZAKI
13.1
13.2
INTRODUCTION
409
CHARACTERISTICS
AND
ADVANTAGES
OF
FUV
SPECTROSCOPY
FOR
THE
STUDIES
OF
LIQUIDS
AND
SOLIDS
410
13.3
FUV
SPECTROSCOPIC
STUDIES
OF
HYDROGEN
BONDS
AND
HYDRATION
STRUCTURES
OF
ELECTROLYTE
AQUEOUS
SOLUTIONS
411
13.4
QUANTUM
CHEMICAL
CALCULATIONS
OF
THE
A
-
X
TRANSITION
OF
HYDRATED
GROUP
I
CATIONS
412
13.5
HYDROGEN
BONDING
STATES
OF
INTERFACIAL
WATER
ADSORBED
ON
AN
ALUMINA
SURFACE
STUDIED
BY
VARIABLE
ANGLE-ATR-FUV
SPECTROSCOPY
416
13.6
ATR-FUV
AND
QUANTUM
CHEMICAL
CALCULATION
STUDIES
OF
HYDROGEN
BONDINGS
IN
AMIDES
418
13.7
ATR-FUV
AND
QUANTUM
CHEMICAL
CALCULATION
STUDIES
OF
HYDROGEN
BONDINGS
IN
NYLONS
422
XII
CONTENTS
INDEX
521
13.8
AN
ATR-FUV
STUDY
FOR
POLY(ETHYLENE
GLYCOL)
(PEG)
AND
ITS
COMPLEX
WITH
LITHIUM
ION
(LI
+
)
424
13.9
SUMMARY
AND
PERSPECTIVE
427
REFERENCES
429
14
WATER-HYDROGEN-BOND
NETWORK
AND
HYDROPHOBIC
EFFECT
435
BARBARA
ZUPANC
V
IC
V
AND
JOZE
GRDADOLNIK
SYMBOLS
AND
ABBREVIATIONS
435
14.1
14.2
14.2.1
14.3
14.3.1
14.3.1.1
14.3.1.2
14.3.2
14.3.3
INTRODUCTION
436
BULK
WATER
438
TEMPERATURE-DEPENDENT
INFRARED
SPECTRA
OF
BULK
WATER
439
WATER
NEAR
FULLY
HYDROPHOBIC
SOLUTES
442
VERIFICATION
OF
THE
EXPERIMENTAL
PROCEDURE
443
EFFECTS
OF
TEMPERATURE
AND
PRESSURE
ON
THE
OD-STRETCHING
BAND
446
CLATHRATE
FORMATIONS
448
PURE
HYDROPHOBIC
SOLUTES
IN
WATER
SOLUTION
449
MD
SIMULATIONS
OF
PURELY
HYDROPHOBIC
SOLUTE
IN
WATER
AND
THE
ORIGIN
OF
STRENGTHENED
WATER-WATER-HYDROGEN
BONDS
NEAR
METHANE
MOLECULE
453
14.4
IR
SPECTROSCOPY
OF
THE
WATER
HYDROGEN
BONDING
IN
THE
ALCOHOL-WATER
SYSTEMS
455
14.4.1
14.4.2
14.4.2.1
14.4.2.2
14.4.2.3
14.5
IMPORTANCE
OF
ALCOHOL-WATER
SYSTEMS
455
IR
SPECTROSCOPY
IN
THE
STUDY
OF
ALCOHOL-WATER
SYSTEMS
455
OVERVIEW
455
SPECTRAL
DECOMPOSITION
AND
PROBES
FOR
CHARACTERIZATION
456
INFLUENCE
OF
ALCOHOL
CONCENTRATION
AND
TEMPERATURE
464
EPILOGUE
470
ACKNOWLEDGMENTS
470
REFERENCES
471
15
HYDROGEN
BOND
CHAINS
IN
FOLDAMERS
AND
DYNAMIC
FOLDAMERS
479
DAVID
TJ.
MORRIS
AND
JONATHAN
CLAYDEN
15.1
15.2
15.3
15.4
HYDROGEN-BONDED
FOLDAMERS
479
HYDROGEN-BONDED
DYNAMIC
FOLDAMERS
488
REVERSIBLE
HYDROGEN-BOND
DIRECTIONALITY
IN
DYNAMIC
FOLDAMERS
501
CYCLIC
HYDROGEN
BOND
CHAINS
508
REFERENCES
514
|
| adam_txt |
CONTENTS
PART
I
THEORY
1
1
LINEAR
RESPONSE
THEORY
APPLICATIONS
TO
IR
SPECTRA
OF
H-BONDED
CYCLIC
DIMERS
TAKING
INTO
ACCOUNT
THE
SURROUNDING.
UPDATING
CONTRIBUTIONS
INVOLVING
DAVYDOV
COUPLING,
FERMI
RESONANCES
AND
ELECTRICAL
ANHARMONICITY
3
PAUL
BLAISE
AND
OLIVIER
HENRI-ROUSSEAU
1.1
INTRODUCTION
3
1.2
DIMER
STRONG
ANHARMONIC
COUPLING
THEORY
3
1.2.1
DIFFERENT
THEORETICAL
SITUATIONS
3
1.2.1.1
STRONG
ANHARMONIC
COUPLING
WITHIN
ADIABATIC
APPROXIMATION
FOR
MONOMER
3
1.2.1.2
INTRODUCTION
OF
FERMI
RESONANCES
6
1.2.1.3
H-BONDED
CENTROSYMMETRIC
DIMER
8
1.2.1.4
DIMER
INVOLVING
DAMPING,
DAVYDOV
COUPLING,
AND
FERMI
RESONANCES
12
1.2.2
THE
SPECTRAL
DENSITY
13
1.3
COMPARISON
WITH
EXPERIMENTS
14
1.3.1
CARBOXYLIC
ACID
DIMERS
IGNORING
FERMI
RESONANCES
14
1.3.1.1
GASEOUS
AND
LIQUID
ACETIC
ACID
DIMERS
14
1.3.1.2
GASEOUS
ACRYLIC
AND
PROPYNOIC
ACIDS
15
1.3.2
CARBOXYLIC
ACIDS
TAKING
INTO
ACCOUNT
FERMI
RESONANCES
16
1.3.2.1
CRYSTALLINE
ADIPIC
ACID
16
1.3.2.2
CRYSTALLINE
POLARIZED
AND
UNPOLARIZED
GLUTARIC
ACID
TAKING
INTO
ACCOUNT
FERMI
RESONANCES
17
1.3.2.3
CRYSTALLINE
THIOPHENEACETIC
ACID
AND
THIOPHENEACRYLIC
ACIDS
17
1.3.2.4
1.2-NAPHTYLACETIC
ACID
(2-NA)
CRYSTALS
20
1.3.2.5
CRYSTALLINE
ASPIRIN
DIMERS
INVOLVING
SLOW
MODE
MORSE
POTENTIAL
23
1.3.2.6
PHTHALIC
AND
TEREPHTHALIC
ACID
CRYSTALS
25
1.3.2.7
LIQUID
FORMIC
ACID
MIXING
OF
MONOMER
AND
DIMER
27
VI
CONTENTS
13.2.8
CRYSTALLINE
FUROIC
ACID
DIMER
WITH
SLOW
MODE
MORSE
POTENTIAL
AND
FERMI
RESONANCES
28
13.2.9
13.2.10
1.3.2.11
1.4
1.5
OTHER
KINDS
OF
H-BONDED
COMPOUNDS
31
PHOSPHINIC
ACID
DIMER
31
MONOMER
OF
(CH,),0
YY
YY
YY
HCL
33
CONCLUSION
36
ACKNOWLEDGMENT
36
REFERENCES
36
2
DYNAMIC
INTERACTIONS
SHAPING
VIBRATIONAL
SPECTRA
OF
HYDROGEN-BONDED
SYSTEMS
39
MAREK
J.
WOJCIK,
MATEUSZ
BRELA,
LUKASZ
BODA,
MAREK
BOCZAR,
AND
TAKAHITO
NAKAJIMA
2.1
2.2
INTRODUCTION
39
THEORETICAL
MODEL
OF
THE
INFRARED
SPECTRA
OF
GASEOUS
(CH
3
)
2
O-HC1
AND
(CH
3
)
2
O-HF
COMPLEXES
42
2.3
SIMULATION
OF
THE
C1-H(D)
AND
F-H
STRETCHING
BANDS
IN
THE
DME-H(D)C1
AND
DME-HF
COMPLEXES
45
2.4
2.5
METHODOLOGY
OF
MOLECULAR
DYNAMICS
47
SPECTROSCOPIC
STUDY
OF
URACIL,
1
-METHYLURACIL,
AND
L-METHYL-4-THIOURACIL
49
2.6
HYDROGEN
BOND
INTERACTION
DYNAMICS
IN
THE
ADENINE
AND
THYMINE
CRYSTALS
50
2.7
2.8
2.9
GUANINE
AND
CYTOSINE
CRYSTALS
51
SPECTROSCOPIC
SIGNATURE
FOR
FERROELECTRIC
ICE
52
CONCLUSIONS
55
ACKNOWLEDGMENT
56
REFERENCES
56
3
TRAJECTORY
ON-THE-FLY
MOLECULAR
DYNAMICS
APPROACH
TO
TUNNELING
SPLITTING
IN
THE
ELECTRONIC
GROUND
AND
EXCITED
STATES
67
TETSUYA
TAKETSUGU
AND
YUSUKE
OOTANI
3.1
3.2
3.3
3.3.1
3.3.2
3.3.3
3.4
INTRODUCTION
67
SEMICLASSICAL
TUNNELING
APPROACH
69
RESULTS
AND
DISCUSSION
71
UMBRELLA
INVERSION
OF
AMMONIA
72
INTRAMOLECULAR
HYDROGEN
TRANSFER
IN
MALONALDEHYDE
73
EXCITED
STATE
INTRAMOLECULAR
HYDROGEN
TRANSFER
IN
TROPOLONE
75
CONCLUSIONS
79
ACKNOWLEDGMENTS
79
REFERENCES
80
CONTENTS
VII
PART
II
SPECTROSCOPY
83
4
SPECTROSCOPIC
SIGNATURES
OF
LOW-BARRIER
HYDROGEN
BONDING
IN
NEUTRAL
SPECIES
85
LIDOR
FOGUEL,
ZACHARY
N.
VEALEY,
AND
PATRICK
H.
VACCARO
4.1
4.2
4.2.1
4.2.2
4.2.3
4.2.4
4.2.5
4.2.6
4.3
INTRODUCTION
85
SPECTROSCOPIC
METRICS
FOR HYDROGEN
BONDING
87
CONTINUUM
OF
HYDROGEN
BONDING
87
RELATIONSHIP
TO
TUNNELING
92
GROUND-STATE
PROPERTIES
OF
MODEL
SYSTEMS
93
EXCITED-STATE
SPECTROSCOPY
OF
6-HYDROXY-2-FORMYLFULVENE
98
GROUND-STATE
SPECTROSCOPY
OF
6-HYDROXY-2-FORMYLFULVENE
102
EXCITED-STATE
PROPERTIES
OF
MODEL
SYSTEMS
105
CONCLUDING
REMARKS
108
ACKNOWLEDGMENTS
109
REFERENCES
109
5
HYDROGEN-BONDING
INTERACTIONS
USING
EXCESS
SPECTROSCOPY
123
YAQIAN
WANG
AND
ZHIWU
YU
5.1
5.1.1
5.1.2
5.1.3
5.2
5.3
5.3.1
5.3.2
5.3.3
5.3.4
INTRODUCTION
OF
HYDROGEN
BOND
123
DEFINITION
OF
HYDROGEN
BOND
123
THE
CRITERIA
OF
THE
EXISTENCE
OF
HYDROGEN
BONDS
124
THE
STRENGTH
OF
HYDROGEN
BONDS
125
THEORY
OF
EXCESS
SPECTROSCOPY
126
STUDIES
OF
HYDROGEN
BONDS
BY
EXCESS
IR
129
CLASSICAL
HYDROGEN
BONDS
129
CHARGE
ASSISTED
HYDROGEN
BONDS
131
COOPERATIVE
RESONANCE-ASSISTED
HYDROGEN
BONDS
134
WEAK/MODERATE
HYDROGEN
BONDS
138
REFERENCES
142
6
INTRAMOLECULAR
HYDROGEN
BONDING
IN
PORPHYRIN
ISOMERS
145
JACEK
WALUK
6.1
6.2
6.2.1
6.2.2
6.2.3
6.2.4
6.2.5
6.2.6
INTRODUCTION
145
H-BOND
CHARACTERISTICS
146
PORPHINE
(1)
147
PORPHYCENE
(2)
148
HEMIPORPHYCENE
(3)
150
CORRPHYCENE
(4)
152
ISOPORPHYCENE
(5)
154
PORPHYRIN-(2.2.0.0)
(6)
156
VIII
CONTENTS
6.2.7
6.2.8
6.2.9
6.2.10
6.3
6.4
6.5
6.6
PORPHYRIN-(3.
1.0.0)
(7)
157
PORPHYRIN-(4.0.0.0)
(8)
158
INVERTED/CONFUSED
PORPHYRIN
(9)
162
NEO-CONFUSED
PORPHYRIN
(10)
164
CORRELATIONS
BETWEEN
GEOMETRY
AND
HB
STRENGTH
165
PARAMETERS
THAT
CAN
DESCRIBE
THE
HB
STRENGTH
167
TAUTOMERIZATION
MECHANISMS
168
SUMMARY
169
ACKNOWLEDGMENTS
170
REFERENCES
170
7
ISOTOPE
EFFECTS
IN
HYDROGEN
BOND
RESEARCH
173
POUL
ERIK
HANSEN
7.1
7.2
7.3
7.4
7.5
7.6
7.6.1
7.6.2
7.6.3
INTRODUCTION
173
HYDROGEN
BOND
POTENTIALS
173
CALCULATIONS
175
HYDROGEN
BOND
TYPES
176
DEUTERIUM
ISOTOPE
EFFECTS
ON
CHEMICAL
SHIFTS
176
INTRAMOLECULAR
HYDROGEN
BONDS
177
TWO-BOND
DEUTERIUM
ISOTOPE
EFFECTS
ON
13
C
CHEMICAL
SHIFTS
178
LONG-RANGE
ISOTOPE
EFFECTS
184
ONE-BOND
DEUTERIUM
ISOTOPE
EFFECTS
ON
15
N
CHEMICAL
SHIFTS
IN
SOLUTION
185
7.7
7.7.1
7.7.2
7.8
7.9
7.10
7.10.1
7.11
7.12
7.13
7.14
7.15
7.15.1
7.16
BIOLOGICAL
SYSTEMS
185
PROTEINS
185
DEUTERIUM
ISOTOPE
EFFECTS
ON
1H
CHEMICAL
SHIFTS
187
INTERMOLECULAR
HYDROGEN
BONDS
187
PRIMARY
ISOTOPE
EFFECTS
189
ISOTOPE
EFFECTS
AND
ACIDITY
191
ISOTOPE
EFFECTS
TO
DETERMINE
PROTONATION
STATES
191
SOLVENT
ISOTOPE
EFFECTS
AND
EXCHANGE
RATES
192
EXCHANGE
IN
THE
SOLID-STATE
192
HYDROGEN
BOND
ENERGIES
193
TAUTOMERISM
194
SOLID-STATE
NMR
197
DEUTERIUM
ISOTOPE
EFFECTS
ON
15
N
CHEMICAL
SHIFTS
199
CONCLUSIONS
202
REFERENCES
203
8
INTRAMOLECULAR
HYDROGEN
BONDING:
SHAPING
CONFORMERS
'
STRUCTURE
AND
STABILITY
213
GUICE
O.
UDIZ
AND
RUI
FAUSTO
8.1
INTRODUCTION
213
CONTENTS
IX
8.2
THE
HALOGEN-SUBSTITUTED
ACETIC
ACIDS
CF
3
COOH,
CC1
3
COOH,
AND
CBROOH:
IMPLICATIONS
OF
IMHB
ON
STRUCTURE
AND
CONFORMERS
'
STABILITIES
215
8.3
THE
SIGNIFICANCE
OF
IMHB
IN
THE
ORTHO
CHLORO
AND
FLUORO-SUBSTITUTED
BENZOIC
ACIDS
219
8.4
IMHB
IN
THIOTROPOLONE:
SCULPTURING
THE
BIDIRECTIONAL
INFRARED-INDUCED
BOND-BREAKING/BOND-FORMING
TAUTOMERIZATION
225
8.5
CONCLUSION
228
ACKNOWLEDGMENTS
229
REFERENCES
229
9
HYDROGEN
BONDING
FROM
PERSPECTIVE
OF
OVERTONES
AND
COMBINATION
MODES:
NEAR-INFRARED
SPECTROSCOPIC
STUDY
233
MIROSLAW
A.
CZARNECKI,
YUSUKE
MORISAWA,
AND
YUKIHIRO
OZAKI
9.1
9.2
9.3
INTRODUCTION
233
INVESTIGATION
OF
HYDROGEN
BONDING
OF
WATER
BY
NIR
SPECTROSCOPY
235
THE
CHAIN
LENGTH
EFFECT
ON
THE
DEGREE
OF
SELF-ASSOCIATION
OF
1-ALCOHOLS
237
9.4
COMBINED
NIR
AND
DIELECTRIC
STUDY
ON
ASSOCIATION
OF
1-HEXANOL
IN
N-HEXANE
240
9.5
NIR
STUDIES
OF
MICROHETEROGENEITY
IN
ALCOHOL/ALCOHOL
AND
ALCOHOL/ALKANE
BINARY
MIXTURES
241
9.6
OVERTONES
OF
VC=N
VIBRATION
AS
A
PROBE
OF
MOLECULAR
STRUCTURE
OF
NITRILES
244
9.7
WEAK
HYDROGEN
BOND
IN
POLY(3-HYDROXYBUTYRATE)
(PHB)
STUDIED
BY
NIR
SPECTROSCOPY
246
9.8
9.9
STUDIES
OF
HYDROGEN
BONDING
BY
USE
OF
HIGHER
OVERTONES
249
COMPARISON
OF
HYDROGEN
BONDING
EFFECTS
AND
SOLVENT
EFFECTS
ON
WAVE
NUMBERS AND
INTENSITIES
OF
THE
FUNDAMENTAL
AND
FIRST
OVERTONE
OF
THE
N-H
STRETCHING
MODE
OF
PYRROLE
STUDIED
BY
NIR/IR
SPECTROSCOPY
AND
ONE-DIMENSIONAL
VIBRATIONAL
SCHRODINGER
EQUATION
APPROACH
252
9.10
SUMMARY
256
ACKNOWLEDGMENTS
257
REFERENCES
257
10
DIRECT
OBSERVATION
AND
KINETIC
MAPPING
OF
POINT-TO-POINT
PROTON
TRANSFER
OF
A
HYDROXY-PHOTOACID
TO
MULTIPLE
(COMPETING)
INTRAMOLECULAR
PROTONATION
SITES
261
DINA
PINES,
DAN
ELIOVICH,
DANIEL
AMINOV,
MARK
SIGALOV,
DAN
HUPPERT,
AND
EHUD
PINES
10.1
10.2
INTRODUCTION
261
FROM
INTERMOLECULAR
PROTON
TRANSFER
TO
SOLVENT
TO
INTRAMOLECULAR
POINT-TO-POINT
TRANSFER
IN
1:1
HYDROGEN-BONDING
COMPLEXES
OF
WATER
WITH
BIFUNCTIONAL
OH
PHOTOACIDS
270
CONTENTS
103
WATER
IS
ABLE
TO
DONATE
AND
ACCEPT
AN
H-BOND
AS
DEMONSTRATED
BY
IR
ABSORPTION
IN
1:1
WATER-(ACID
OR
BASE)
COMPLEXES
273
10.4
PROTON
TRANSFER
ALONG
WITH
WATER
BRIDGES
IN
ACETONITRILE
(ACN)
SPANNING
THE
DISTANCE
BETWEEN
AN
ACIDIC
AND A
BASIC
SIDE
GROUPS
OF
BIFUNCTIONAL
PHOTOACIDS
274
10.5
TIME-RESOLVED
FLUORESCENCE
MEASUREMENTS
OF
PROTON
TRANSFER
ALONG
WITH
WATER
BRIDGES
277
10.6
10.7
ISOTOPE
D/H
EFFECT
283
INSIGHTS
INTO
THE
MECHANISM
OF
PROTON
TRANSFER
THROUGH
ONE-WATER
BRIDGE
IN
BIFUNCTIONAL
2-NAPHTHOLS
285
10.8
SUMMARY
288
ACKNOWLEDGMENTS
289
REFERENCES
289
11
SPECTROSCOPIC
DETERMINATION
OF
HYDROGEN
BOND
ENERGIES
293
MAUSUMI
GOSWAMI
AND
ELANGONNAN
ARUNAN
11.1
11.2
11.2.1
INTRODUCTION
293
BINDING ENERGY
MEASUREMENT
INVOLVING
INFRARED
(IR)
EXCITATION
296
MEASUREMENT
OF
THE
DISSOCIATION
ENERGY
OF
H-BONDED
COMPLEXES
THROUGH
VIBRATIONAL
PRE-DISSOCIATION
DYNAMICS
VIA
INFRARED
EXCITATION
296
11.2.1.1
11.2.1.2
11.2.2
OPTOTHERMAL
BOLOMETRIC
DETERMINATION
297
VELOCITY
MAP
IMAGING
299
DETERMINATION
OF
GIBBS
FREE
ENERGY
OF
H-BONDED
COMPLEX
FORMATION
BY
INFRARED
SPECTROSCOPY
307
11.23
MEASUREMENT
OF
BINDING
ENERGY
OF
H-BONDED
COMPLEXES
BY
IR-UV
DOUBLE
RESONANCE
SPECTROSCOPY
314
113
DETERMINATION
OF
THE
BINDING
ENERGY
OF
H-BONDED
COMPLEXES
USING
SPECTROSCOPIC
TECHNIQUES
INVOLVING
ELECTRONIC
EXCITATION
316
113.1
DETERMINATION
OF
H-BOND
DISSOCIATION
ENERGY
THROUGH
MULTIPHOTON
IONIZATION
TECHNIQUES
316
113.2
DETERMINATION
OF
THE
DISSOCIATION
ENERGY
OF
CATIONIC
H-BONDED
COMPLEXES
THROUGH
BIRGE-SPONER
EXTRAPOLATION
325
113.3
DETERMINATION
OF
THE
DISSOCIATION
ENERGY
OF
H-BONDED
COMPLEXES
USING
SEP-REMPI
TECHNIQUE
328
11.4
ESTIMATION
OF
THE
WELL
DEPTH
OF
H-BONDING
INTERACTIONS
THROUGH
MICROWAVE
SPECTROSCOPY
332
11.5
CONCLUSION
335
REFERENCES
336
12
IR
AND
NMR
SPECTRAL
DIAGNOSTICS
OF
HYDROGEN
BOND
ENERGY
AND
GEOMETRY
345
PETER
M.
TOLSTOY
AND
ELENA
YU.
TUPIKINA
12.1
INTRODUCTION
345
CONTENTS
XI
12.1.1
12.1.2
12.2
12.2.1
12.2.2
12.2.3
12.2.3.1
12.2.3.2
12.2.3.3
12.2.3.4
12.2.3.5
12.2.3.6
12.2.4
12.2.4.1
12.2.4.2
12.2.4.3
12.3
12.3.1
12.3.2
12.3.3
12.3.3.1
12.3.3.2
12.3.3.3
12.3.3.4
12.3.3.5
12.3.3.6
SOLVING
THE
REVERSE
SPECTROSCOPIC
PROBLEM
345
SPECTRAL
MARKERS
FOR
PROTON
TRANSFER
AND
H-BOND
LENGTH
346
SPECTRAL
CHARACTERIZATION
OF
HYDROGEN
BOND
GEOMETRY
348
DESCRIPTION
OF
HYDROGEN
BOND
GEOMETRY
348
AVERAGING
OF
NMR
PARAMETERS
AND
PROTON
TAUTOMERISM
350
NMR
HYDROGEN
BOND
CORRELATIONS
353
OHO
BONDS
-
IH
CHEMICAL
SHIFTS
353
OHO
BONDS
-
13
C
AND
31
P
NMR
CHEMICAL
SHIFTS
356
OHN
BONDS
360
NHN
BONDS
363
FHF,
FHN,
AND
FHO
BONDS
365
VICINAL
H/D
ISOTOPE
EFFECTS
369
IR
HYDROGEN
BOND
CORRELATIONS
371
PROTON
DONOR
STRETCHING
VIBRATION
371
PROTON
DONOR
DEFORMATIONAL
VIBRATIONS
374
CARBONYL
STRETCHING
VIBRATION
375
SPECTRAL
MARKERS
FOR
HYDROGEN
BOND
ENERGY
375
DEFINING
HYDROGEN
BOND
ENERGY
375
NMR
CHARACTERIZATION
OF
H-BOND
ENERGY
377
IR
CHARACTERIZATION
OF
H-BOND
ENERGY
378
PROTON
DONOR
STRETCHING
BAND
SHIFT
378
PROTON
DONOR
STRETCHING
BAND
INTENSITY
384
PROTON
DONOR
DEFORMATIONAL
VIBRATIONS
385
LOW-FREQUENCY
HYDROGEN
BOND
STRETCHING
FREQUENCY
385
STRETCHING
VIBRATIONS
'
FORCE
CONSTANTS
386
CARBONYL
STRETCHING
VIBRATION
387
REFERENCES
387
13
ATR-FAR-ULTRAVIOLET
SPECTROSCOPY
HOLDS
UNIQUE
ADVANTAGES
FOR
INVESTIGATING
HYDROGEN
BONDINGS
AND
INTERMOLECULAR
INTERACTIONS
OF
MOLECULES
IN
CONDENSED
PHASE
409
YUSUKE
MORISAWA,
TAKEYOSHI
GOTO,
NOMI
UENO,
AND
YUKIHIRO
OZAKI
13.1
13.2
INTRODUCTION
409
CHARACTERISTICS
AND
ADVANTAGES
OF
FUV
SPECTROSCOPY
FOR
THE
STUDIES
OF
LIQUIDS
AND
SOLIDS
410
13.3
FUV
SPECTROSCOPIC
STUDIES
OF
HYDROGEN
BONDS
AND
HYDRATION
STRUCTURES
OF
ELECTROLYTE
AQUEOUS
SOLUTIONS
411
13.4
QUANTUM
CHEMICAL
CALCULATIONS
OF
THE
A
-
X
TRANSITION
OF
HYDRATED
GROUP
I
CATIONS
412
13.5
HYDROGEN
BONDING
STATES
OF
INTERFACIAL
WATER
ADSORBED
ON
AN
ALUMINA
SURFACE
STUDIED
BY
VARIABLE
ANGLE-ATR-FUV
SPECTROSCOPY
416
13.6
ATR-FUV
AND
QUANTUM
CHEMICAL
CALCULATION
STUDIES
OF
HYDROGEN
BONDINGS
IN
AMIDES
418
13.7
ATR-FUV
AND
QUANTUM
CHEMICAL
CALCULATION
STUDIES
OF
HYDROGEN
BONDINGS
IN
NYLONS
422
XII
CONTENTS
INDEX
521
13.8
AN
ATR-FUV
STUDY
FOR
POLY(ETHYLENE
GLYCOL)
(PEG)
AND
ITS
COMPLEX
WITH
LITHIUM
ION
(LI
+
)
424
13.9
SUMMARY
AND
PERSPECTIVE
427
REFERENCES
429
14
WATER-HYDROGEN-BOND
NETWORK
AND
HYDROPHOBIC
EFFECT
435
BARBARA
ZUPANC
V
IC
V
AND
JOZE
GRDADOLNIK
SYMBOLS
AND
ABBREVIATIONS
435
14.1
14.2
14.2.1
14.3
14.3.1
14.3.1.1
14.3.1.2
14.3.2
14.3.3
INTRODUCTION
436
BULK
WATER
438
TEMPERATURE-DEPENDENT
INFRARED
SPECTRA
OF
BULK
WATER
439
WATER
NEAR
FULLY
HYDROPHOBIC
SOLUTES
442
VERIFICATION
OF
THE
EXPERIMENTAL
PROCEDURE
443
EFFECTS
OF
TEMPERATURE
AND
PRESSURE
ON
THE
OD-STRETCHING
BAND
446
CLATHRATE
FORMATIONS
448
PURE
HYDROPHOBIC
SOLUTES
IN
WATER
SOLUTION
449
MD
SIMULATIONS
OF
PURELY
HYDROPHOBIC
SOLUTE
IN
WATER
AND
THE
ORIGIN
OF
STRENGTHENED
WATER-WATER-HYDROGEN
BONDS
NEAR
METHANE
MOLECULE
453
14.4
IR
SPECTROSCOPY
OF
THE
WATER
HYDROGEN
BONDING
IN
THE
ALCOHOL-WATER
SYSTEMS
455
14.4.1
14.4.2
14.4.2.1
14.4.2.2
14.4.2.3
14.5
IMPORTANCE
OF
ALCOHOL-WATER
SYSTEMS
455
IR
SPECTROSCOPY
IN
THE
STUDY
OF
ALCOHOL-WATER
SYSTEMS
455
OVERVIEW
455
SPECTRAL
DECOMPOSITION
AND
PROBES
FOR
CHARACTERIZATION
456
INFLUENCE
OF
ALCOHOL
CONCENTRATION
AND
TEMPERATURE
464
EPILOGUE
470
ACKNOWLEDGMENTS
470
REFERENCES
471
15
HYDROGEN
BOND
CHAINS
IN
FOLDAMERS
AND
DYNAMIC
FOLDAMERS
479
DAVID
TJ.
MORRIS
AND
JONATHAN
CLAYDEN
15.1
15.2
15.3
15.4
HYDROGEN-BONDED
FOLDAMERS
479
HYDROGEN-BONDED
DYNAMIC
FOLDAMERS
488
REVERSIBLE
HYDROGEN-BOND
DIRECTIONALITY
IN
DYNAMIC
FOLDAMERS
501
CYCLIC
HYDROGEN
BOND
CHAINS
508
REFERENCES
514 |
| any_adam_object | 1 |
| any_adam_object_boolean | 1 |
| author2 | Wójcik, Marek J. Ozaki, Yukihiro 1949- |
| author2_role | edt edt |
| author2_variant | m j w mj mjw y o yo |
| author_GND | (DE-588)1181829801 (DE-588)1181830729 |
| author_facet | Wójcik, Marek J. Ozaki, Yukihiro 1949- |
| building | Verbundindex |
| bvnumber | BV048827653 |
| classification_rvk | VE 5300 VE 8600 UM 3200 VG 9300 |
| ctrlnum | (OCoLC)1378489824 (DE-599)DNB1256448958 |
| discipline | Chemie / Pharmazie Physik |
| discipline_str_mv | Chemie / Pharmazie Physik |
| format | Book |
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| genre | (DE-588)4143413-4 Aufsatzsammlung gnd-content |
| genre_facet | Aufsatzsammlung |
| id | DE-604.BV048827653 |
| illustrated | Illustrated |
| index_date | 2024-07-03T21:34:51Z |
| indexdate | 2024-07-10T09:47:05Z |
| institution | BVB |
| institution_GND | (DE-588)16179388-5 |
| isbn | 9783527349722 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-034093261 |
| oclc_num | 1378489824 |
| open_access_boolean | |
| owner | DE-11 DE-19 DE-BY-UBM |
| owner_facet | DE-11 DE-19 DE-BY-UBM |
| physical | xii, 531 Seiten Illustrationen, Diagramme |
| publishDate | 2023 |
| publishDateSearch | 2023 |
| publishDateSort | 2023 |
| publisher | WILEY-VCH |
| record_format | marc |
| spelling | Spectroscopy and computation of hydrogen-bonded systems edited by Marek J. Wójcik and Yukihiro Ozaki Weinheim WILEY-VCH [2023] © 2023 xii, 531 Seiten Illustrationen, Diagramme txt rdacontent n rdamedia nc rdacarrier Spektroskopie (DE-588)4056138-0 gnd rswk-swf Molekulardesign (DE-588)4265444-0 gnd rswk-swf Computerunterstütztes Verfahren (DE-588)4139030-1 gnd rswk-swf Wasserstoffbrückenbindung (DE-588)4064787-0 gnd rswk-swf Chemie Chemistry Computational Chemistry & Molecular Modeling Computational Chemistry u. Molecular Modeling Materials Characterization Materials Science Materialwissenschaften Spectroscopy Spektroskopie Werkstoffprüfung CH15: Spektroskopie CHD0: Computational Chemistry u. Molecular Modeling MSA0: Werkstoffprüfung (DE-588)4143413-4 Aufsatzsammlung gnd-content Wasserstoffbrückenbindung (DE-588)4064787-0 s Spektroskopie (DE-588)4056138-0 s Molekulardesign (DE-588)4265444-0 s Computerunterstütztes Verfahren (DE-588)4139030-1 s DE-604 Wójcik, Marek J. (DE-588)1181829801 edt Ozaki, Yukihiro 1949- (DE-588)1181830729 edt Wiley-VCH (DE-588)16179388-5 pbl Erscheint auch als Online-Ausgabe, PDF 978-3-527-83489-1 Erscheint auch als Online-Ausgabe, EPUB 978-3-527-83490-7 Erscheint auch als Online-Ausgabe 978-3-527-83491-4 X:MVB http://www.wiley-vch.de/publish/dt/books/ISBN978-3-527-34972-2/ Kurzbeschreibung DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=034093261&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Spectroscopy and computation of hydrogen-bonded systems Spektroskopie (DE-588)4056138-0 gnd Molekulardesign (DE-588)4265444-0 gnd Computerunterstütztes Verfahren (DE-588)4139030-1 gnd Wasserstoffbrückenbindung (DE-588)4064787-0 gnd |
| subject_GND | (DE-588)4056138-0 (DE-588)4265444-0 (DE-588)4139030-1 (DE-588)4064787-0 (DE-588)4143413-4 |
| title | Spectroscopy and computation of hydrogen-bonded systems |
| title_auth | Spectroscopy and computation of hydrogen-bonded systems |
| title_exact_search | Spectroscopy and computation of hydrogen-bonded systems |
| title_exact_search_txtP | Spectroscopy and computation of hydrogen-bonded systems |
| title_full | Spectroscopy and computation of hydrogen-bonded systems edited by Marek J. Wójcik and Yukihiro Ozaki |
| title_fullStr | Spectroscopy and computation of hydrogen-bonded systems edited by Marek J. Wójcik and Yukihiro Ozaki |
| title_full_unstemmed | Spectroscopy and computation of hydrogen-bonded systems edited by Marek J. Wójcik and Yukihiro Ozaki |
| title_short | Spectroscopy and computation of hydrogen-bonded systems |
| title_sort | spectroscopy and computation of hydrogen bonded systems |
| topic | Spektroskopie (DE-588)4056138-0 gnd Molekulardesign (DE-588)4265444-0 gnd Computerunterstütztes Verfahren (DE-588)4139030-1 gnd Wasserstoffbrückenbindung (DE-588)4064787-0 gnd |
| topic_facet | Spektroskopie Molekulardesign Computerunterstütztes Verfahren Wasserstoffbrückenbindung Aufsatzsammlung |
| url | http://www.wiley-vch.de/publish/dt/books/ISBN978-3-527-34972-2/ http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=034093261&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT wojcikmarekj spectroscopyandcomputationofhydrogenbondedsystems AT ozakiyukihiro spectroscopyandcomputationofhydrogenbondedsystems AT wileyvch spectroscopyandcomputationofhydrogenbondedsystems |