Conceptual Density Functional Theory: Towards a New Chemical Reactivity Theory
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| Format: | Book |
| Language: | English |
| Published: |
Weinheim
Wiley-VCH
2022
|
| Edition: | 1. Auflage |
| Subjects: | |
| Online Access: | http://www.wiley-vch.de/publish/dt/books/ISBN978-3-527-34843-5/ Inhaltsverzeichnis |
| Physical Description: | 400 Seiten 65 Illustrationen 24.4 cm x 17 cm |
| ISBN: | 9783527348435 3527348433 |
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| 245 | 1 | 0 | |a Conceptual Density Functional Theory |b Towards a New Chemical Reactivity Theory |
| 250 | |a 1. Auflage | ||
| 263 | |a 202204 | ||
| 264 | 1 | |a Weinheim |b Wiley-VCH |c 2022 | |
| 300 | |a 400 Seiten |b 65 Illustrationen |c 24.4 cm x 17 cm | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 653 | |a Chemie | ||
| 653 | |a Chemistry | ||
| 653 | |a Computational Chemistry & Molecular Modeling | ||
| 653 | |a Computational Chemistry u. Molecular Modeling | ||
| 653 | |a Mathematical & Computational Physics | ||
| 653 | |a Mathematische Physik | ||
| 653 | |a Physics | ||
| 653 | |a Physik | ||
| 653 | |a Quantenchemie | ||
| 653 | |a Quantum Chemistry | ||
| 653 | |a CH95: Quantenchemie | ||
| 653 | |a CHD0: Computational Chemistry u. Molecular Modeling | ||
| 653 | |a PH30: Mathematische Physik | ||
| 700 | 1 | |a Liu, Shubin |4 edt | |
| 710 | 2 | |a Wiley-VCH |0 (DE-588)16179388-5 |4 pbl | |
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| adam_text | VII
CONTENTS
VOLUME
1
PREFACE
XV
FOREWORD
XVII
PART
I
FOUNDATIONS
1
1
HISTORIC
OVERVIEW
3
PAUL
GEERLINGS
1.1
INTRODUCTION:
FROM
DFT
TO
CONCEPTUAL
DFT
3
1.1.1
BUT,
WHERE
IS
CONCEPTUAL
DFT
IN
THIS
STORY?
5
1.2
THE
BIRTH
OF
CONCEPTUAL
DFT:
THE
IDENTIFICATION
OF
THE
ELECTRONIC
CHEMICAL
POTENTIAL
(1978)
5
1.3
THE
EARLY
YEARS
(1978-1985):
COMPLETING
THE
LAUNCHING
OF
CONCEPTUAL
DFT
6
1.4
THE
EVER-GROWING
TREE
OF
RESPONSE
FUNCTIONS
AND
ITS
ASSOCIATED
OR
DERIVED
QUANTITIES
(1985-)
8
1.5
PRINCIPLES
(1978;1985-)
10
1.6
APPLICATIONS
12
1.7
THE
PRESENT
AND
THE
FUTURE
12
1.8
CONCLUSIONS
13
REFERENCES
14
2
BASIC
FUNCTIONS
17
FRANK
DE
PROFT
2.1
INTRODUCTION:
DENSITY
FUNCTIONAL
THEORY
17
2.2
THE
ELECTRONIC
CHEMICAL
POTENTIAL
AND
THE
ELECTRON
DENSITY
AS
FIRST
ORDER
RESPONSE
FUNCTIONS
20
2.3
SECOND
AND
HIGHER
ORDER
GLOBAL
DERIVATIVES
AND
DERIVED
QUANTITIES
23
2.4
SECOND
AND
THIRD-ORDER
LOCAL
QUANTITIES:
THE
FUKUI
FUNCTION
AND
THE
DUAL
DESCRIPTOR
26
VIII
CONTENTS
2.5
2.6
2.7
2.8
LOCAL
SOFTNESS
AND
LOCAL
HARDNESS
31
THE
LINEAR
RESPONSE
FUNCTION,
SOFTNESS,
AND
HARDNESS
KERNELS
33
THE
PERTURBATIONAL
PERSPECTIVE
ON
CHEMICAL
REACTIVITY
36
CONCLUSION
38
ACKNOWLEDGMENT
39
REFERENCES
39
3
BASIC
FORMALISM
47
PAUL
W.
AYERS
AND
SHUBIN
LIU
3.1
3.2
3.3
3.4
3.5
3.6
3.7
3.8
3.9
LEGENDRE
TRANSFORM
48
FOUR
ENSEMBLES
IN
CDFT
49
BASIC
RELATIONS
IN
THE
CANONICAL
ENSEMBLE
50
BASIC
RELATIONS
IN THE
GRAND
CANONICAL
ENSEMBLE
52
BASIC
RELATIONS
IN
THE
ISOMORPHIC
ENSEMBLE
53
BASIC
RELATIONS
IN
THE
GRAND
ISOMORPHIC
ENSEMBLE
54
RELATIONS
AMONG
QUANTITIES
FROM
DIFFERENT
ENSEMBLES
54
SECOND-ORDER
TAYLOR
EXPANSIONS
IN
THE
FOUR
ENSEMBLES
55
GENERALIZED
CONSIDERATIONS
57
REFERENCES
58
4
BASIC
PRINCIPLES
61
DEBDUTTA
CHAKRABORTY
AND
PRATIM
K.
CHATTARAJ
4.1
4.2
4.3
4.3.1
4.3.2
4.3.3
4.3.4
4.4
INTRODUCTION
61
GLOBAL
AND
LOCAL
REACTIVITY
DESCRIPTORS
63
ELECTRONIC
STRUCTURE
PRINCIPLES
65
ELECTRONEGATIVITY-BASED
PRINCIPLE
65
HARDNESS-BASED
PRINCIPLES
66
ELECTROPHILICITY-BASED
PRINCIPLES
67
ELECTRONIC
ENTROPY-BASED
PRINCIPLE
68
CONCLUSION
69
ACKNOWLEDGMENTS
69
REFERENCES
69
PART
II
EXTENSIONS
75
5
CONCEPTUAL
DFT
AND
EXCITED
STATES
77
FREDERIC
GUEGAN,
LYNDA
MERZOUD,
HENRY
CHERMETTE,
AND
CHRISTOPHE
MORELL
5.1
5.2
5.2.1
5.2.2
5.2.3
5.2.4
5.3
INTRODUCTION
77
REACTIVITY
AND
SELECTIVITY
OF
EXCITED
STATES
77
PHOTOCHEMICAL
REACTIVITY
77
INSIGHT
FROM
FRONTIER
MO
THEORY
78
CHEMICAL
POTENTIAL
LOCALITY
79
IN
SUMMARY
81
EXCITED
STATES
USED
TO
DESCRIBE
THE
GROUND
STATE
81
CONTENTS
IX
5.3.1
REACTIVITY
FROM
EXCITATION
ENERGY:
AN
EARLY
FORMULATION
OF
THE
MAXIMUM
HARDNESS
PRINCIPLE
S1
5.3.2
5.3.3
5.3.4
5.4
STATES-SPECIFIC
DUAL
DESCRIPTORS
83
ELECTRON
POLARIZATION
RATIONALIZED
WITH
EXCITED
STATES
85
IN
SUMMARY
89
CONCLUSION
AND
PERSPECTIVES
89
REFERENCES
90
6
CHEMICAL
RESPONSE
FUNCTIONS
IN
(QUASI-)DEGENERATE
STATES
93
PATRICK
BULTINCK
AND
CARLOS
CARDENAS
6.1
6.2
6.2.1
6.3
6.3.1
6.3.2
6.3.3
6.3.4
6.4
6.5
INTRODUCTION
93
THEORY
95
AN
ILLUSTRATIVE
EXAMPLE
99
IMPACT
OF
DEGENERACY
ON
CHEMICAL
CONCEPTS
100
ELECTRON
DENSITY
100
ELECTROSTATIC
POTENTIAL
102
ATOMIC
CHARGES
103
FUKUI
FUNCTION
104
FURTHER
CONSIDERATIONS
105
CONCLUSIONS
106
ACKNOWLEDGMENTS
106
REFERENCES
107
7
SPIN-POLARIZED
CDFT
111
EDUARDO
CHAMORRO
7.1
7.2
7.3
7.3.1
7.3.2
7.3.3
INTRODUCTION
111
NON-RELATIVISTIC
SPIN
DENSITY
FUNCTIONAL
THEORY
112
CONCEPTUAL
SP-DFT:
ELECTRONIC
DESCRIPTORS
114
ON
GLOBAL
AND
LOCAL
ELECTRONIC
DESCRIPTORS
116
NON-LOCAL
ELECTRONIC
DESCRIPTORS
117
THE
FINITE-DIFFERENCE
APPROXIMATIONS
FOR
SPIN-RESOLVED
DESCRIPTORS
WITHIN
KOHN-SHAM
THEORY
117
7.4
7.5
CONCEPTUAL
SP-DFT:
NUCLEI-RELATED
DESCRIPTORS
118
BRIEF
UPDATE
CONCERNING
CONCEPTUAL
SP-DFT
APPLICATIONS
(2010-2020)
119
7.6
7.7
ILLUSTRATING
THE
USEFULNESS
OF
LOCAL
SP-DFT
FUKUI
DESCRIPTORS
121
CONCLUDING
REMARKS
AND
PERSPECTIVES
123
ACKNOWLEDGMENTS
124
REFERENCES
125
8
FINITE
TEMPERATURE
CONCEPTUAL
DENSITY
FUNCTIONAL
THEORY
137
JOSE
L.
GAZQUEZ
AND
MARCO
FRANCO-PEREZ
8.1
INTRODUCTION
137
CONTENTS
8.2
FIRST-ORDER
RESPONSE
FUNCTIONS
IN
THE
GRAND
CANONICAL
ENSEMBLE
139
8.3
SECOND-ORDER
RESPONSE
FUNCTIONS
IN
THE
GRAND
CANONICAL
ENSEMBLE
145
8.4
RESPONSE
FUNCTIONS
TO
CHANGES
IN
THE
TEMPERATURE
AND
THEIR
CENTRAL
ROLE
IN A
CHEMICAL
EVENT
148
8.5
CONCLUDING
REMARKS
150
ACKNOWLEDGMENT
151
REFERENCES
151
9
CHEMICAL
REACTIVITY
IN
TIME-DEPENDENT
SITUATIONS
161
UTPAL
SARKAR
AND
PRATIM
KUMAR
CHATTARAJ
9.1
9.2
9.3
9.4
INTRODUCTION
161
THEORETICAL
BACKGROUND
163
AN
ATOM
INTERACTING
WITH
AN
EXTERNAL
ELECTRIC
FIELD
164
AN
ATOM
INTERACTING
WITH
AN
EXTERNAL
ELECTRIC
FIELD
IN
A
CONFINED
ENVIRONMENT
167
9.5
A
MOLECULE
INTERACTING
WITH
AN
EXTERNAL
ELECTRIC
FIELD
IN
A
CONFINED
ENVIRONMENT
167
9.6
AN
ATOM
INTERACTING
WITH
AN
EXTERNAL
MAGNETIC
FIELD
IN
A
CONFINED
ENVIRONMENT
176
9.7
A
MOLECULE
INTERACTING
WITH
AN
EXTERNAL
MAGNETIC
FIELD
IN
A
CONFINED
ENVIRONMENT
176
9.8
9.9
9.10
ION-ATOM
COLLISION
178
ION-MOLECULE
COLLISION
179
CONCLUSION
180
ACKNOWLEDGMENTS
180
REFERENCES
180
10
SELECTIVITY:
AN
ELECTRON
DENSITY
PERSPECTIVE
187
MAR
RIOS-GUTIERREZ
AND
RAMON
ALAIN
MIRANDA-QUINTANA
10.1
10.2
10.2.1
10.2.2
10.2.3
10.2.4
10.3
10.3.1
10.3.1.1
10.3.1.2
10.3.2
10.3.3
10.4
INTRODUCTION
187
CONCEPTUAL
DENSITY
FUNCTIONAL
THEORY
188
THE
FUKUI
FUNCTION
AND
FRONTIER
MOLECULAR
ORBITALS
188
CALCULATING
THE
FUKUI
FUNCTION
190
MATCHING
CRITERIA
BASED
ON
THE
FUKUI
FUNCTION
193
THE
DUAL
DESCRIPTOR
195
MOLECULAR
ELECTRON
DENSITY
THEORY
196
PSEUDOCYCLIC
SELECTIVITY
IN
POLAR
DA
(P-DA)
REACTIONS
196
COMPETITIVE
[2
+
4]
VS.
[4
+
2]
CYCLOADDITIONS
196
COMPETITIVE
[4
+
2]
VS.
[2
+
2]
CYCLOADDITIONS
198
REGIOSELECTIVITY
IN
[3
+
2]
CYCLOADDITION
(32CA)
REACTIONS
199
CHEMOSELECTIVITY
IN
32CA
REACTIONS
202
CONCLUSIONS
AND
PERSPECTIVE
203
REFERENCES
204
CONTENTS
XI
11
CHARGE
TRANSFER
MODELS
IN
CONCEPTUAL
DFT
209
ALBERTO
VELA,
JOSE
L.
GAZQUEZ,
AND
ULISES
OROZCO-VALENCIA
11.1
11.2
11.3
11.4
11.5
11.6
11.6.1
11.6.2
11.6.3
11.7
11.8
INTRODUCTION
209
TAYLOR
EXPANSION
OF
THE
ENERGY
210
ONE-PARABOLA
MODEL:
THE
VENERABLE
PARR
AND
PEARSON
MODEL
211
DERIVATIVE
DISCONTINUITIES
213
TWO-PARABOLA
MODEL
214
ASSOCIATION
REACTION
216
PARTITIONING
OF
THE
CHARGE
TRANSFERRED
IN
THE
PP
MODEL
217
GLOBAL
CHARGE
TRANSFER
IN
THE
TWO-PARABOLA
MODEL
218
LOCAL
CHARGE
TRANSFER
IN THE
TWO-PARABOLA
MODEL
220
AN
ILLUSTRATIVE
APPLICATION
221
SUMMARY
AND
PERSPECTIVES
223
REFERENCES
225
12
REACTION
ELECTRONIC
FLUX
229
LUIS
RINCON
AND
F.
JAVIER
TORRES
12.1
12.2
12.2.1
12.2.2
12.3
12.3.1
12.3.2
12.3.3
12.4
INTRODUCTION
229
REACTION
FORCE
230
DEFINITION
230
INTERPRETATION
233
REACTION
ELECTRONIC
FLUX
233
THE
CHEMICAL
POTENTIAL
233
THE
REACTION
ELECTRONIC
FLUX
CONCEPT
235
REF
APPLICATION
236
CONCLUSIONS
239
BIBLIOGRAPHY
239
13
MECHANICAL
FORCE
245
TOM
BERTENS
AND
FRANK
DE
PROFT
13.1
13.2
13.3
13.3.1
13.3.2
13.3.3
13.3.4
13.4
INTRODUCTION
245
QUANTUM
MECHANOCHEMISTRY
247
MECHANICAL
FORCE
AND
CONCEPTUAL
DFT
249
IMPORTANCE
OF
A
SMALL
FORCE
249
MECHANOCHEMICAL
RESPONSE
FUNCTIONS
251
CHEMICAL
BONDS
STRESSED
BY
MECHANICAL
FORCE
252
BOND
ANGLES
STRESSED
BY
MECHANICAL
FORCE
255
CONCLUSIONS
AND
OUTLOOK
258
BIBLIOGRAPHY
259
14
THE
HARD/SOFT
ACID/BASE
RULE:
A
PERSPECTIVE
FROM
CONCEPTUAL
DENSITY-FUNCTIONAL
THEORY
263
PAUL
W.
AYERS,
MENOTALLA
MOHAMED,
AND
FARNAZ
HEIDAR-ZADEH
14.1
INTRODUCTION
263
XII
CONTENTS
14.2
ACID/BASE
STRENGTH,
HARDNESS,
AND
REACTIVITY
FROM
CONCEPTUAL
DFT
265
14.3
SUMMARY
AND
FUTURE
DIRECTIONS
269
ACKNOWLEDGMENTS
270
REFERENCES
270
15
INFORMATION-THEORETIC
APPROACH
281
CHUNYING
RONG,
DONGHAI
YU,
AND
SHUBIN
LIU
15.1
15.2
15.2.1
15.2.2
15.2.3
15.3
15.3.1
15.3.2
15.3.3
15.3.4
15.3.5
15.4
INTRODUCTION
281
THEORETICAL
FRAMEWORK
282
THREE
REPRESENTATIONS
282
THREE
PRINCIPLES
IN
ITA
285
RELATIONSHIPS
AMONG
ITA
QUANTITIES
287
APPLICATIONS
288
STERIC
EFFECT
AND
STEREOSELECTIVITY
288
ELECTROPHILICITY
AND
NUCLEOPHILICITY
291
STRONG
COVALENT
INTERACTIONS
292
COOPERATIVITY
IN
NONCOVALENT
SYSTEMS
294
AROMATICITY
AND
ANTIAROMATICITY
295
CONCLUDING
REMARKS
297
REFERENCES
298
16
THE
LINEAR
RESPONSE
FUNCTION
301
PAUL
GEERLINGS
16.1
16.2
16.3
16.3.1
16.3.2
INTRODUCTION
301
THEORY
AND
COMPUTATIONAL
ASPECTS
303
APPLICATIONS
307
ATOMS:
SHELL
STRUCTURE
307
MOLECULES:
INDUCTIVE
AND
MESOMERIC
EFFECTS,
ELECTRON
DELOCALIZATION,
AND
AROMATICITY
310
16.3.3
THE
LINK
BETWEEN
THE
LINEAR
RESPONSE
FUNCTION AND
MOLECULAR
CONDUCTIVITY
313
16.3.4
ALCHEMICAL
DERIVATIVES
AND
THEIR
RELATIONSHIP
WITH
THE
LINEAR
RESPONSE
FUNCTION
315
16.4
CONCLUSIONS
320
ACKNOWLEDGMENTS
320
REFERENCES
321
17
VALENCE-STATE
CONCEPTS
AND
IMPLICATIONS
FOR
CDFT
325
LASZLO
VON
SZENTPDLY
AND
ROMOLA
A.
BERNARD
17.1
17.2
17.3
17.4
17.5
17.6
INTRODUCTION
325
GROUND-STATE
VS.
VALENCE-STATE
ENERGIES
326
VALENCE-PAIR-AFFINITY,
ITS
EQUILIBRATION,
AND
PARTIAL
CHARGES
329
VALENCE-PAIR-EQUILIBRATION
AND
THERMODYNAMIC
CYCLES
336
PARTIAL
CHARGES
FROM
VALENCE-PAIR-EQUILIBRATION
IN
POLYATOMICS
340
ELECTRIC
DIPOLE
MOMENTS
342
CONTENTS
XIII
17.7
SUMMARY
AND
CONCLUSIONS
344
REFERENCES
344
VOLUME
2
PREFACE
XVII
18
CHEMICAL
INFORMATION
349
RUBEN
LAPLAZA,
JULEN
MUNARRIZ,
AND
JULIA
CONTRERAS-GARCIA
19
MOLECULAR
FACE
375
DONG-XIA
ZHAO,
HONG
HUANG,
AND
ZHONG-ZHI
YANG
20
BRIDGING
CONCEPTUAL
DENSITY
FUNCTIONAL
AND
VALENCE
BOND
THEORIES
391
THIJS
STUYVER
AND
SASON
SHAIK
PART
III
APPLICATIONS
417
21
A
CONCEPTUAL
DENSITY
FUNCTIONAL
THEORETIC
VIEW
OF
CHEMICAL
BINDING
419
SWAPAN
K.
GHOSH
22
MOLECULAR
ACIDITY,
PCET,
AND
METAL
SPECIFICITY
443
DONGBO
ZHAO
AND
SHUBIN
LIU
23
ON
THE
MECHANISMS
OF
CHEMICAL
REACTIONS
463
SOLEDAD
GUTIERREZ-OLIVO,
ANGIE
COROLAY
FORERO-GIRON,
NERY
VILLEGAS-ESCOBAR,
AND
ALEJANDRO
TORO-LABBE
24
APPLICATION
OF
REACTIVITY
INDICES
IN
THE
STUDY
OF
POLAR
DIELS-ALDER
REACTIONS
481
LUIS
R.
DOMINGO
AND
MAR
RIOS-GUTIERREZ
25
INTERACTION
LOCALITY
IN
MOLECULAR
CRYSTALS
503
KANUPRIYA
VERMA
AND
TONGLEI
LI
26
A
CONCEPTUAL
DFT
APPROACH
TOWARD
ANALYZING
HYDROGEN
STORAGE
POTENTIAL
533
ARINDAM
CHAKRABORTY,
SUKANTA
MONDAL,
RAKESH
PARIDA,
SANTANAB
GIRI,
AND
PRATIM
K.
CHATTARAJ
27
THE
FUKUI
FUNCTION
IN
EXTENDED
SYSTEMS:
THEORY
AND
APPLICATIONS
555
CARLOS
CARDENAS,
ANDREA
ECHEVERRY,
TRINIDAD
NOVOA,
ANDRES
ROBLES-NAVARRO,
T.
GOMEZ,
AND
PATRICIO
FUENTEALBA
XIV
J
CONTENTS
28
FERMI
SOFTNESS:
A
LOCAL
PERSPECTIVE
ON
SURFACE
ACTIVITY
573
BING
HUANG
AND
LIN
ZHUANG
29
ABEEM
POLARIZABLE
FORCE
FIELD
587
DONG-XIA
ZHAO
AND
ZHONG-ZHI
YANG
30
CHARGE
TRANSFER
AND
POLARIZATION
IN
FORCE
FIELDS:
AN
AB
INITIO
APPROACH
BASED
ON
THE
(ATOM-CONDENSED)
KOHN-SHAM
EQUATIONS,
APPROXIMATED
BY
SECOND-ORDER
PERTURBATION
THEORY
ABOUT
THE
REFERENCE
ATOMS
(ACKS2)
603
PAUL
W.
AYERS
PART
IV
IMPLEMENTATIONS
631
31
REALIZATION
OF
CONCEPTUAL
DENSITY
FUNCTIONAL
THEORY
AND
INFORMATION-THEORETIC
APPROACH
IN
MULTIWFN
PROGRAM
633
TIAN
LU
AND
QINXUE
CHEN
32
CHEMTOOLS:
GAIN
CHEMICAL
INSIGHT
FROM
QUANTUM
CHEMISTRY
CALCULATIONS
649
LEILA
PUJAL,
ALIREZA
TEHRANI,
AND
FARNAZ
HEIDAR-ZADEH
INDEX
663
|
| adam_txt |
VII
CONTENTS
VOLUME
1
PREFACE
XV
FOREWORD
XVII
PART
I
FOUNDATIONS
1
1
HISTORIC
OVERVIEW
3
PAUL
GEERLINGS
1.1
INTRODUCTION:
FROM
DFT
TO
CONCEPTUAL
DFT
3
1.1.1
BUT,
WHERE
IS
CONCEPTUAL
DFT
IN
THIS
STORY?
5
1.2
THE
BIRTH
OF
CONCEPTUAL
DFT:
THE
IDENTIFICATION
OF
THE
ELECTRONIC
CHEMICAL
POTENTIAL
(1978)
5
1.3
THE
EARLY
YEARS
(1978-1985):
COMPLETING
THE
LAUNCHING
OF
CONCEPTUAL
DFT
6
1.4
THE
EVER-GROWING
TREE
OF
RESPONSE
FUNCTIONS
AND
ITS
ASSOCIATED
OR
DERIVED
QUANTITIES
(1985-)
8
1.5
PRINCIPLES
(1978;1985-)
10
1.6
APPLICATIONS
12
1.7
THE
PRESENT
AND
THE
FUTURE
12
1.8
CONCLUSIONS
13
REFERENCES
14
2
BASIC
FUNCTIONS
17
FRANK
DE
PROFT
2.1
INTRODUCTION:
DENSITY
FUNCTIONAL
THEORY
17
2.2
THE
ELECTRONIC
CHEMICAL
POTENTIAL
AND
THE
ELECTRON
DENSITY
AS
FIRST
ORDER
RESPONSE
FUNCTIONS
20
2.3
SECOND
AND
HIGHER
ORDER
GLOBAL
DERIVATIVES
AND
DERIVED
QUANTITIES
23
2.4
SECOND
AND
THIRD-ORDER
LOCAL
QUANTITIES:
THE
FUKUI
FUNCTION
AND
THE
DUAL
DESCRIPTOR
26
VIII
CONTENTS
2.5
2.6
2.7
2.8
LOCAL
SOFTNESS
AND
LOCAL
HARDNESS
31
THE
LINEAR
RESPONSE
FUNCTION,
SOFTNESS,
AND
HARDNESS
KERNELS
33
THE
PERTURBATIONAL
PERSPECTIVE
ON
CHEMICAL
REACTIVITY
36
CONCLUSION
38
ACKNOWLEDGMENT
39
REFERENCES
39
3
BASIC
FORMALISM
47
PAUL
W.
AYERS
AND
SHUBIN
LIU
3.1
3.2
3.3
3.4
3.5
3.6
3.7
3.8
3.9
LEGENDRE
TRANSFORM
48
FOUR
ENSEMBLES
IN
CDFT
49
BASIC
RELATIONS
IN
THE
CANONICAL
ENSEMBLE
50
BASIC
RELATIONS
IN THE
GRAND
CANONICAL
ENSEMBLE
52
BASIC
RELATIONS
IN
THE
ISOMORPHIC
ENSEMBLE
53
BASIC
RELATIONS
IN
THE
GRAND
ISOMORPHIC
ENSEMBLE
54
RELATIONS
AMONG
QUANTITIES
FROM
DIFFERENT
ENSEMBLES
54
SECOND-ORDER
TAYLOR
EXPANSIONS
IN
THE
FOUR
ENSEMBLES
55
GENERALIZED
CONSIDERATIONS
57
REFERENCES
58
4
BASIC
PRINCIPLES
61
DEBDUTTA
CHAKRABORTY
AND
PRATIM
K.
CHATTARAJ
4.1
4.2
4.3
4.3.1
4.3.2
4.3.3
4.3.4
4.4
INTRODUCTION
61
GLOBAL
AND
LOCAL
REACTIVITY
DESCRIPTORS
63
ELECTRONIC
STRUCTURE
PRINCIPLES
65
ELECTRONEGATIVITY-BASED
PRINCIPLE
65
HARDNESS-BASED
PRINCIPLES
66
ELECTROPHILICITY-BASED
PRINCIPLES
67
ELECTRONIC
ENTROPY-BASED
PRINCIPLE
68
CONCLUSION
69
ACKNOWLEDGMENTS
69
REFERENCES
69
PART
II
EXTENSIONS
75
5
CONCEPTUAL
DFT
AND
EXCITED
STATES
77
FREDERIC
GUEGAN,
LYNDA
MERZOUD,
HENRY
CHERMETTE,
AND
CHRISTOPHE
MORELL
5.1
5.2
5.2.1
5.2.2
5.2.3
5.2.4
5.3
INTRODUCTION
77
REACTIVITY
AND
SELECTIVITY
OF
EXCITED
STATES
77
PHOTOCHEMICAL
REACTIVITY
77
INSIGHT
FROM
FRONTIER
MO
THEORY
78
CHEMICAL
POTENTIAL
LOCALITY
79
IN
SUMMARY
81
EXCITED
STATES
USED
TO
DESCRIBE
THE
GROUND
STATE
81
CONTENTS
IX
5.3.1
REACTIVITY
FROM
EXCITATION
ENERGY:
AN
EARLY
FORMULATION
OF
THE
MAXIMUM
HARDNESS
PRINCIPLE
S1
5.3.2
5.3.3
5.3.4
5.4
STATES-SPECIFIC
DUAL
DESCRIPTORS
83
ELECTRON
POLARIZATION
RATIONALIZED
WITH
EXCITED
STATES
85
IN
SUMMARY
89
CONCLUSION
AND
PERSPECTIVES
89
REFERENCES
90
6
CHEMICAL
RESPONSE
FUNCTIONS
IN
(QUASI-)DEGENERATE
STATES
93
PATRICK
BULTINCK
AND
CARLOS
CARDENAS
6.1
6.2
6.2.1
6.3
6.3.1
6.3.2
6.3.3
6.3.4
6.4
6.5
INTRODUCTION
93
THEORY
95
AN
ILLUSTRATIVE
EXAMPLE
99
IMPACT
OF
DEGENERACY
ON
CHEMICAL
CONCEPTS
100
ELECTRON
DENSITY
100
ELECTROSTATIC
POTENTIAL
102
ATOMIC
CHARGES
103
FUKUI
FUNCTION
104
FURTHER
CONSIDERATIONS
105
CONCLUSIONS
106
ACKNOWLEDGMENTS
106
REFERENCES
107
7
SPIN-POLARIZED
CDFT
111
EDUARDO
CHAMORRO
7.1
7.2
7.3
7.3.1
7.3.2
7.3.3
INTRODUCTION
111
NON-RELATIVISTIC
SPIN
DENSITY
FUNCTIONAL
THEORY
112
CONCEPTUAL
SP-DFT:
ELECTRONIC
DESCRIPTORS
114
ON
GLOBAL
AND
LOCAL
ELECTRONIC
DESCRIPTORS
116
NON-LOCAL
ELECTRONIC
DESCRIPTORS
117
THE
FINITE-DIFFERENCE
APPROXIMATIONS
FOR
SPIN-RESOLVED
DESCRIPTORS
WITHIN
KOHN-SHAM
THEORY
117
7.4
7.5
CONCEPTUAL
SP-DFT:
NUCLEI-RELATED
DESCRIPTORS
118
BRIEF
UPDATE
CONCERNING
CONCEPTUAL
SP-DFT
APPLICATIONS
(2010-2020)
119
7.6
7.7
ILLUSTRATING
THE
USEFULNESS
OF
LOCAL
SP-DFT
FUKUI
DESCRIPTORS
121
CONCLUDING
REMARKS
AND
PERSPECTIVES
123
ACKNOWLEDGMENTS
124
REFERENCES
125
8
FINITE
TEMPERATURE
CONCEPTUAL
DENSITY
FUNCTIONAL
THEORY
137
JOSE
L.
GAZQUEZ
AND
MARCO
FRANCO-PEREZ
8.1
INTRODUCTION
137
CONTENTS
8.2
FIRST-ORDER
RESPONSE
FUNCTIONS
IN
THE
GRAND
CANONICAL
ENSEMBLE
139
8.3
SECOND-ORDER
RESPONSE
FUNCTIONS
IN
THE
GRAND
CANONICAL
ENSEMBLE
145
8.4
RESPONSE
FUNCTIONS
TO
CHANGES
IN
THE
TEMPERATURE
AND
THEIR
CENTRAL
ROLE
IN A
CHEMICAL
EVENT
148
8.5
CONCLUDING
REMARKS
150
ACKNOWLEDGMENT
151
REFERENCES
151
9
CHEMICAL
REACTIVITY
IN
TIME-DEPENDENT
SITUATIONS
161
UTPAL
SARKAR
AND
PRATIM
KUMAR
CHATTARAJ
9.1
9.2
9.3
9.4
INTRODUCTION
161
THEORETICAL
BACKGROUND
163
AN
ATOM
INTERACTING
WITH
AN
EXTERNAL
ELECTRIC
FIELD
164
AN
ATOM
INTERACTING
WITH
AN
EXTERNAL
ELECTRIC
FIELD
IN
A
CONFINED
ENVIRONMENT
167
9.5
A
MOLECULE
INTERACTING
WITH
AN
EXTERNAL
ELECTRIC
FIELD
IN
A
CONFINED
ENVIRONMENT
167
9.6
AN
ATOM
INTERACTING
WITH
AN
EXTERNAL
MAGNETIC
FIELD
IN
A
CONFINED
ENVIRONMENT
176
9.7
A
MOLECULE
INTERACTING
WITH
AN
EXTERNAL
MAGNETIC
FIELD
IN
A
CONFINED
ENVIRONMENT
176
9.8
9.9
9.10
ION-ATOM
COLLISION
178
ION-MOLECULE
COLLISION
179
CONCLUSION
180
ACKNOWLEDGMENTS
180
REFERENCES
180
10
SELECTIVITY:
AN
ELECTRON
DENSITY
PERSPECTIVE
187
MAR
RIOS-GUTIERREZ
AND
RAMON
ALAIN
MIRANDA-QUINTANA
10.1
10.2
10.2.1
10.2.2
10.2.3
10.2.4
10.3
10.3.1
10.3.1.1
10.3.1.2
10.3.2
10.3.3
10.4
INTRODUCTION
187
CONCEPTUAL
DENSITY
FUNCTIONAL
THEORY
188
THE
FUKUI
FUNCTION
AND
FRONTIER
MOLECULAR
ORBITALS
188
CALCULATING
THE
FUKUI
FUNCTION
190
MATCHING
CRITERIA
BASED
ON
THE
FUKUI
FUNCTION
193
THE
DUAL
DESCRIPTOR
195
MOLECULAR
ELECTRON
DENSITY
THEORY
196
PSEUDOCYCLIC
SELECTIVITY
IN
POLAR
DA
(P-DA)
REACTIONS
196
COMPETITIVE
[2
+
4]
VS.
[4
+
2]
CYCLOADDITIONS
196
COMPETITIVE
[4
+
2]
VS.
[2
+
2]
CYCLOADDITIONS
198
REGIOSELECTIVITY
IN
[3
+
2]
CYCLOADDITION
(32CA)
REACTIONS
199
CHEMOSELECTIVITY
IN
32CA
REACTIONS
202
CONCLUSIONS
AND
PERSPECTIVE
203
REFERENCES
204
CONTENTS
XI
11
CHARGE
TRANSFER
MODELS
IN
CONCEPTUAL
DFT
209
ALBERTO
VELA,
JOSE
L.
GAZQUEZ,
AND
ULISES
OROZCO-VALENCIA
11.1
11.2
11.3
11.4
11.5
11.6
11.6.1
11.6.2
11.6.3
11.7
11.8
INTRODUCTION
209
TAYLOR
EXPANSION
OF
THE
ENERGY
210
ONE-PARABOLA
MODEL:
THE
VENERABLE
PARR
AND
PEARSON
MODEL
211
DERIVATIVE
DISCONTINUITIES
213
TWO-PARABOLA
MODEL
214
ASSOCIATION
REACTION
216
PARTITIONING
OF
THE
CHARGE
TRANSFERRED
IN
THE
PP
MODEL
217
GLOBAL
CHARGE
TRANSFER
IN
THE
TWO-PARABOLA
MODEL
218
LOCAL
CHARGE
TRANSFER
IN THE
TWO-PARABOLA
MODEL
220
AN
ILLUSTRATIVE
APPLICATION
221
SUMMARY
AND
PERSPECTIVES
223
REFERENCES
225
12
REACTION
ELECTRONIC
FLUX
229
LUIS
RINCON
AND
F.
JAVIER
TORRES
12.1
12.2
12.2.1
12.2.2
12.3
12.3.1
12.3.2
12.3.3
12.4
INTRODUCTION
229
REACTION
FORCE
230
DEFINITION
230
INTERPRETATION
233
REACTION
ELECTRONIC
FLUX
233
THE
CHEMICAL
POTENTIAL
233
THE
REACTION
ELECTRONIC
FLUX
CONCEPT
235
REF
APPLICATION
236
CONCLUSIONS
239
BIBLIOGRAPHY
239
13
MECHANICAL
FORCE
245
TOM
BERTENS
AND
FRANK
DE
PROFT
13.1
13.2
13.3
13.3.1
13.3.2
13.3.3
13.3.4
13.4
INTRODUCTION
245
QUANTUM
MECHANOCHEMISTRY
247
MECHANICAL
FORCE
AND
CONCEPTUAL
DFT
249
IMPORTANCE
OF
A
SMALL
FORCE
249
MECHANOCHEMICAL
RESPONSE
FUNCTIONS
251
CHEMICAL
BONDS
STRESSED
BY
MECHANICAL
FORCE
252
BOND
ANGLES
STRESSED
BY
MECHANICAL
FORCE
255
CONCLUSIONS
AND
OUTLOOK
258
BIBLIOGRAPHY
259
14
THE
HARD/SOFT
ACID/BASE
RULE:
A
PERSPECTIVE
FROM
CONCEPTUAL
DENSITY-FUNCTIONAL
THEORY
263
PAUL
W.
AYERS,
MENOTALLA
MOHAMED,
AND
FARNAZ
HEIDAR-ZADEH
14.1
INTRODUCTION
263
XII
CONTENTS
14.2
ACID/BASE
STRENGTH,
HARDNESS,
AND
REACTIVITY
FROM
CONCEPTUAL
DFT
265
14.3
SUMMARY
AND
FUTURE
DIRECTIONS
269
ACKNOWLEDGMENTS
270
REFERENCES
270
15
INFORMATION-THEORETIC
APPROACH
281
CHUNYING
RONG,
DONGHAI
YU,
AND
SHUBIN
LIU
15.1
15.2
15.2.1
15.2.2
15.2.3
15.3
15.3.1
15.3.2
15.3.3
15.3.4
15.3.5
15.4
INTRODUCTION
281
THEORETICAL
FRAMEWORK
282
THREE
REPRESENTATIONS
282
THREE
PRINCIPLES
IN
ITA
285
RELATIONSHIPS
AMONG
ITA
QUANTITIES
287
APPLICATIONS
288
STERIC
EFFECT
AND
STEREOSELECTIVITY
288
ELECTROPHILICITY
AND
NUCLEOPHILICITY
291
STRONG
COVALENT
INTERACTIONS
292
COOPERATIVITY
IN
NONCOVALENT
SYSTEMS
294
AROMATICITY
AND
ANTIAROMATICITY
295
CONCLUDING
REMARKS
297
REFERENCES
298
16
THE
LINEAR
RESPONSE
FUNCTION
301
PAUL
GEERLINGS
16.1
16.2
16.3
16.3.1
16.3.2
INTRODUCTION
301
THEORY
AND
COMPUTATIONAL
ASPECTS
303
APPLICATIONS
307
ATOMS:
SHELL
STRUCTURE
307
MOLECULES:
INDUCTIVE
AND
MESOMERIC
EFFECTS,
ELECTRON
DELOCALIZATION,
AND
AROMATICITY
310
16.3.3
THE
LINK
BETWEEN
THE
LINEAR
RESPONSE
FUNCTION AND
MOLECULAR
CONDUCTIVITY
313
16.3.4
ALCHEMICAL
DERIVATIVES
AND
THEIR
RELATIONSHIP
WITH
THE
LINEAR
RESPONSE
FUNCTION
315
16.4
CONCLUSIONS
320
ACKNOWLEDGMENTS
320
REFERENCES
321
17
VALENCE-STATE
CONCEPTS
AND
IMPLICATIONS
FOR
CDFT
325
LASZLO
VON
SZENTPDLY
AND
ROMOLA
A.
BERNARD
17.1
17.2
17.3
17.4
17.5
17.6
INTRODUCTION
325
GROUND-STATE
VS.
VALENCE-STATE
ENERGIES
326
VALENCE-PAIR-AFFINITY,
ITS
EQUILIBRATION,
AND
PARTIAL
CHARGES
329
VALENCE-PAIR-EQUILIBRATION
AND
THERMODYNAMIC
CYCLES
336
PARTIAL
CHARGES
FROM
VALENCE-PAIR-EQUILIBRATION
IN
POLYATOMICS
340
ELECTRIC
DIPOLE
MOMENTS
342
CONTENTS
XIII
17.7
SUMMARY
AND
CONCLUSIONS
344
REFERENCES
344
VOLUME
2
PREFACE
XVII
18
CHEMICAL
INFORMATION
349
RUBEN
LAPLAZA,
JULEN
MUNARRIZ,
AND
JULIA
CONTRERAS-GARCIA
19
MOLECULAR
FACE
375
DONG-XIA
ZHAO,
HONG
HUANG,
AND
ZHONG-ZHI
YANG
20
BRIDGING
CONCEPTUAL
DENSITY
FUNCTIONAL
AND
VALENCE
BOND
THEORIES
391
THIJS
STUYVER
AND
SASON
SHAIK
PART
III
APPLICATIONS
417
21
A
CONCEPTUAL
DENSITY
FUNCTIONAL
THEORETIC
VIEW
OF
CHEMICAL
BINDING
419
SWAPAN
K.
GHOSH
22
MOLECULAR
ACIDITY,
PCET,
AND
METAL
SPECIFICITY
443
DONGBO
ZHAO
AND
SHUBIN
LIU
23
ON
THE
MECHANISMS
OF
CHEMICAL
REACTIONS
463
SOLEDAD
GUTIERREZ-OLIVO,
ANGIE
COROLAY
FORERO-GIRON,
NERY
VILLEGAS-ESCOBAR,
AND
ALEJANDRO
TORO-LABBE
24
APPLICATION
OF
REACTIVITY
INDICES
IN
THE
STUDY
OF
POLAR
DIELS-ALDER
REACTIONS
481
LUIS
R.
DOMINGO
AND
MAR
RIOS-GUTIERREZ
25
INTERACTION
LOCALITY
IN
MOLECULAR
CRYSTALS
503
KANUPRIYA
VERMA
AND
TONGLEI
LI
26
A
CONCEPTUAL
DFT
APPROACH
TOWARD
ANALYZING
HYDROGEN
STORAGE
POTENTIAL
533
ARINDAM
CHAKRABORTY,
SUKANTA
MONDAL,
RAKESH
PARIDA,
SANTANAB
GIRI,
AND
PRATIM
K.
CHATTARAJ
27
THE
FUKUI
FUNCTION
IN
EXTENDED
SYSTEMS:
THEORY
AND
APPLICATIONS
555
CARLOS
CARDENAS,
ANDREA
ECHEVERRY,
TRINIDAD
NOVOA,
ANDRES
ROBLES-NAVARRO,
T.
GOMEZ,
AND
PATRICIO
FUENTEALBA
XIV
J
CONTENTS
28
FERMI
SOFTNESS:
A
LOCAL
PERSPECTIVE
ON
SURFACE
ACTIVITY
573
BING
HUANG
AND
LIN
ZHUANG
29
ABEEM
POLARIZABLE
FORCE
FIELD
587
DONG-XIA
ZHAO
AND
ZHONG-ZHI
YANG
30
CHARGE
TRANSFER
AND
POLARIZATION
IN
FORCE
FIELDS:
AN
AB
INITIO
APPROACH
BASED
ON
THE
(ATOM-CONDENSED)
KOHN-SHAM
EQUATIONS,
APPROXIMATED
BY
SECOND-ORDER
PERTURBATION
THEORY
ABOUT
THE
REFERENCE
ATOMS
(ACKS2)
603
PAUL
W.
AYERS
PART
IV
IMPLEMENTATIONS
631
31
REALIZATION
OF
CONCEPTUAL
DENSITY
FUNCTIONAL
THEORY
AND
INFORMATION-THEORETIC
APPROACH
IN
MULTIWFN
PROGRAM
633
TIAN
LU
AND
QINXUE
CHEN
32
CHEMTOOLS:
GAIN
CHEMICAL
INSIGHT
FROM
QUANTUM
CHEMISTRY
CALCULATIONS
649
LEILA
PUJAL,
ALIREZA
TEHRANI,
AND
FARNAZ
HEIDAR-ZADEH
INDEX
663 |
| any_adam_object | 1 |
| any_adam_object_boolean | 1 |
| author2 | Liu, Shubin |
| author2_role | edt |
| author2_variant | s l sl |
| author_facet | Liu, Shubin |
| building | Verbundindex |
| bvnumber | BV048318905 |
| ctrlnum | (DE-599)BVBBV048318905 |
| edition | 1. Auflage |
| format | Book |
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| id | DE-604.BV048318905 |
| illustrated | Illustrated |
| index_date | 2024-07-03T20:11:26Z |
| indexdate | 2024-07-10T09:35:09Z |
| institution | BVB |
| institution_GND | (DE-588)16179388-5 |
| isbn | 9783527348435 3527348433 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-033698307 |
| open_access_boolean | |
| physical | 400 Seiten 65 Illustrationen 24.4 cm x 17 cm |
| publishDate | 2022 |
| publishDateSearch | 2022 |
| publishDateSort | 2022 |
| publisher | Wiley-VCH |
| record_format | marc |
| spelling | Conceptual Density Functional Theory Towards a New Chemical Reactivity Theory 1. Auflage 202204 Weinheim Wiley-VCH 2022 400 Seiten 65 Illustrationen 24.4 cm x 17 cm txt rdacontent n rdamedia nc rdacarrier Chemie Chemistry Computational Chemistry & Molecular Modeling Computational Chemistry u. Molecular Modeling Mathematical & Computational Physics Mathematische Physik Physics Physik Quantenchemie Quantum Chemistry CH95: Quantenchemie CHD0: Computational Chemistry u. Molecular Modeling PH30: Mathematische Physik Liu, Shubin edt Wiley-VCH (DE-588)16179388-5 pbl X:MVB http://www.wiley-vch.de/publish/dt/books/ISBN978-3-527-34843-5/ DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=033698307&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis 1\p vlb 20211026 DE-101 https://d-nb.info/provenance/plan#vlb |
| spellingShingle | Conceptual Density Functional Theory Towards a New Chemical Reactivity Theory |
| title | Conceptual Density Functional Theory Towards a New Chemical Reactivity Theory |
| title_auth | Conceptual Density Functional Theory Towards a New Chemical Reactivity Theory |
| title_exact_search | Conceptual Density Functional Theory Towards a New Chemical Reactivity Theory |
| title_exact_search_txtP | Conceptual Density Functional Theory Towards a New Chemical Reactivity Theory |
| title_full | Conceptual Density Functional Theory Towards a New Chemical Reactivity Theory |
| title_fullStr | Conceptual Density Functional Theory Towards a New Chemical Reactivity Theory |
| title_full_unstemmed | Conceptual Density Functional Theory Towards a New Chemical Reactivity Theory |
| title_short | Conceptual Density Functional Theory |
| title_sort | conceptual density functional theory towards a new chemical reactivity theory |
| title_sub | Towards a New Chemical Reactivity Theory |
| url | http://www.wiley-vch.de/publish/dt/books/ISBN978-3-527-34843-5/ http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=033698307&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT liushubin conceptualdensityfunctionaltheorytowardsanewchemicalreactivitytheory AT wileyvch conceptualdensityfunctionaltheorytowardsanewchemicalreactivitytheory |