Molecular modeling of inorganic compounds: includes CD-ROM with tutorial
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| Main Authors: | , |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Weinheim [u.a.]
Wiley-VCH
2001
|
| Edition: | 2., completely rev. and enlarged ed. |
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Item Description: | CD-ROM-Beil. u.d.T.: MOMEC 97 lightversion Molecular modeling |
| Physical Description: | XIII, 324 S. Ill., graph. Darst. 1 CD-ROM (12 cm) |
| ISBN: | 3527299157 |
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| 245 | 1 | 0 | |a Molecular modeling of inorganic compounds |b includes CD-ROM with tutorial |c Peter Comba ; Trevor W. Hambley |
| 246 | 1 | 3 | |a MOMEC 97 lightversion Molecular modeling |
| 250 | |a 2., completely rev. and enlarged ed. | ||
| 264 | 1 | |a Weinheim [u.a.] |b Wiley-VCH |c 2001 | |
| 300 | |a XIII, 324 S. |b Ill., graph. Darst. |e 1 CD-ROM (12 cm) | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 500 | |a CD-ROM-Beil. u.d.T.: MOMEC 97 lightversion Molecular modeling | ||
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Record in the Search Index
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| adam_text |
CONTENTS
PREFACE
.
V
PREFACE
TO
THE
SECOND
EDITION
.
VII
PART
I:
THEORY
.
1
1
INTRODUCTION
.
3
1.1
MOLECULAR
MODELING
.
3
1.2
HISTORICAL
BACKGROUND
.
6
2
MOLECULAR
MODELING
METHODS
IN
BRIEF
.
9
2.1
MOLECULAR
MECHANICS
.
9
2.2
QUANTUM
MECHANICS
.
11
2.2.1
HARTREE-FOCK
CALCULATIONS
.
12
2.2.2
SEMI-EMPIRICAL
APPROACHES
.
12
2.2.3
DENSITY
FUNCTIONAL
THEORY
.
13
2.3
OTHER
METHODS
.
13
2.3.1
CONFORMATIONAL
SEARCHING
.
13
2.3.2
DATABASE
SEARCHING
.
15
2.3.3
CLUSTER
ANALYSIS
.
15
2.3.4
FREE
ENERGY
PERTURBATION
.
15
2.3.5
QSAR
.
16
3
PARAMETERIZATION,
APPROXIMATIONS
AND
LIMITATIONS
OF
MOLECULAR
MECHANICS
.
17
3.1
CONCEPTS
.
17
3.2
POTENTIAL
ENERGY
FUNCTIONS
.
21
3.2.1
BOND
LENGTH
DEFORMATION
.
23
3.2.2
VALENCE
ANGLE
DEFORMATION
.
25
3.2.3
TORSION
ANGLE
DEFORMATION
.
30
3.2.4
CROSS-TERMS
.
31
3.2.5
VAN
DER
WAALS
INTERACTIONS
.
32
3.2.6
ELECTROSTATIC
INTERACTIONS
.
34
3.2.7
HYDROGEN
BONDING
INTERACTIONS
.
35
X
CONTENTS
3.2.8
OUT-OF-PLANE
DEFORMATION
.
36
3.3
FORCE
FIELD
PARAMETERS
.
36
3.3.1
BOND
LENGTH
DEFORMATION
.
40
3.3.2
VALENCE
ANGLE
DEFORMATION
.
41
3.3.3
TORSION
ANGLE
DEFORMATION
.
43
3.3.4
OUT-OF-PLANE
DEFORMATION
.
45
3.3.5
NONBONDED
INTERACTIONS
.
45
3.3.6
ELECTROSTATIC
INTERACTIONS
.
47
3.3.7
HYDROGEN
BONDING
INTERACTIONS
.
48
3.4
SPECTROSCOPIC
FORCE
FIELDS
.
48
3.5
MODEL
AND
REALITY
.
50
3.6
ELECTRONIC
EFFECTS
.
52
3.7
THE
ENVIRONMENT
.
53
3.8
ENTROPY
EFFECTS
.
55
3.9
SUMMARY
.
56
4
COMPUTATION
.
59
4.1
INPUT
AND
OUTPUT
.
59
4.2
ENERGY
MINIMIZATION
.
62
4.2.1
THE
SIMPLEX
METHOD
.
63
4.2.2
GRADIENT
METHODS
.
64
4.2.3
CONJUGATE-GRADIENT
METHODS
.
64
4.2.4
THE
NEWTON-RAPHSON
METHOD
.
65
4.2.5
LEAST-SQUARES
METHODS
.
66
4.3
CONSTRAINTS
AND
RESTRAINTS
.
66
5
THE
MULTIPLE
MINIMA
PROBLEM
.
69
5.1
DETERMINISTIC
METHODS
.
70
5.2
STOCHASTIC
METHODS
.
70
5.3
MOLECULAR
DYNAMICS
.
71
5.4
PRACTICAL
CONSIDERATIONS
.
72
5.5
MAKING
USE
OF
EXPERIMENTAL
DATA
.
73
6
CONCLUSIONS
.
75
PART
II:
APPLICATIONS
.
77
7
STRUCTURAL
ASPECTS
.
79
7.1
ACCURACY
OF
STRUCTURE
PREDICTION
.
79
7.2
MOLECULAR
VISUALIZATION
.
80
7.3
ISOMER
ANALYSIS
.
82
7.4
ANALYSIS
OF
STRUCTURAL
TRENDS
.
83
7.5
PREDICTION
OF
COMPLEX
POLYMERIZATION
.
84
7.6
UNRAVELING
CRYSTALLOGRAPHIC
DISORDER
.
85
7.7
COMPARISON
WITH
SOLUTION
PROPERTIES
.
87
CONTENTS
XI
8
STEREOSELECTIVITIES
.
89
8.1
CONFORMATIONAL
ANALYSIS
.
89
8.2
ENANTIOSELECTIVITIES
.
92
8.2.1
RACEMATE
SEPARATION
.
93
8.2.2
STEREOSELECTIVE
SYNTHESIS
.
95
8.3
STRUCTURE
EVALUATION
.
97
8.4
MECHANISTIC
INFORMATION
.
101
9
METAL
ION
SELECTIVITY
.
103
9.1
CHELATE
RING
SIZE
.
104
9.2
MACROCYCLE
HOLE
SIZE
.
107
9.3
PREORGANIZATION
.
113
9.4
QUANTITATIVE
CORRELATIONS
BETWEEN
STRAIN
AND
STABILITY
DIFFERENCES
.
.
115
9.5
CONCLUSION
.
117
10
SPECTROSCOPY
.
119
10.1
VIBRATIONAL
SPECTROSCOPY
.
120
10.2
ELECTRONIC
SPECTROSCOPY
.
121
10.3
EPR
SPECTROSCOPY
.
133
10.4
NMR
SPECTROSCOPY
.
139
11
ELECTRON
TRANSFER
.
141
11.1
REDOX
POTENTIALS
.
143
11.2
ELECTRON
TRANSFER
RATES
.
147
12
ELECTRONIC
EFFECTS
.
149
12.1
D-ORBITAL
DIRECTIONALITY
.
150
12.2
THE
TRANS
INFLUENCE
.
153
12.3
JAHN-TELLER
DISTORTIONS
.
154
13
BIOINORGANIC
CHEMISTRY
.
161
13.1
COMPLEXES
OF
AMINO
ACIDS
AND
PEPTIDES
.
161
13.2
METALLOPROTEINS
.
162
13.3
METALLOPORPHYRINS
.
164
13.4
METAL-NUCLEOTIDE
AND
METAL-DNA
INTERACTIONS
.
166
13.5
OTHER
SYSTEMS
.
168
13.6
CONCLUSIONS
.
170
14
ORGANOMETALLICS
.
171
14.1
METALLOCENES
.
172
14.2
TRANSITION
METAL-ALLYL
SYSTEMS
.
175
14.3
TRANSITION
METAL
PHOSPHINE
COMPOUNDS
.
177
14.4
METAL-METAL
BONDING
.
179
14.5
CARBONYL
CLUSTER
COMPOUNDS
.
181
XII
CONTENTS
15
COMPOUNDS
WITH
S-,
P
AND
F-BLOCK
ELEMENTS
.
183
15.1
ALKALI
AND
ALKALINE
EARTH
METALS
.
183
15.1.1
CROWN
ETHERS
.
183
15.1.2
CRYPTANDS
.
184
15.1.3
SPHERANDS
.
185
15.1.4
BIOLOGICALLY
RELEVANT
LIGANDS
.
185
15.2
MAIN
GROUP
ELEMENTS
.
186
15.3
LANTHANOIDS
AND
ACTINOIDS
.
187
15.4
CONCLUSIONS
.
189
PART
III:
PRACTICE
OF
MOLECULAR
MECHANICS
.
191
16
THE
MODEL,
THE
RULES
AND
THE
PITFALLS
.
193
16.1
INTRODUCTION
.
193
16.2
THE
STARTING
MODEL
.
193
16.3
THE
FORCE
FIELD
.
194
16.4
THE
ENERGY
MINIMIZATION
PROCEDURE
.
195
16.5
LOCAL
AND
GLOBAL
ENERGY
MINIMA
.
198
16.6
PITFALLS,
INTERPRETATION
AND
COMMUNICATION
.
199
17
TUTORIAL
.
203
17.1
BUILDING
A
SIMPLE
METAL
COMPLEX
.
204
17.2
OPTIMIZING
THE
STRUCTURE
.
207
17.3
BUILDING
A
SET
OF
CONFORMERS
.
213
17.4
CALCULATING
THE
STRAIN
ENERGIES
AND
ISOMER
DISTRIBUTION
OF
A
SET
OF
CONFORMERS
.
217
17.5
CONSTRUCTING
AND
OPTIMIZING
A
SET
OF
ISOMERS
AUTOMATICALLY
.
219
17.6
BUILDING
MORE
DIFFICULT
METAL
COMPLEXES
.
221
17.7
ANALYZING
STRUCTURES
.
226
17.8
POTENTIAL
ENERGY
FUNCTIONS
I:
BOND
LENGTH,
VALENCE
ANGLE,
TORSION
ANGLE,
TWIST
ANGLE
AND
OUT-OF-PLANE
DEFORMATION
FUNCTIONS
.
229
17.9
POTENTIAL
ENERGY
FUNCTIONS
II
:
NONBONDED
INTERACTIONS
.
236
17.10
FORCE
FIELD
PARAMETERS
I:
DEVELOPING
A
FORCE
FIELD
FOR
COBALT(III)
HEXAAMINES
-
NORMAL
BOND
DISTANCES
.
241
17.11
FORCE
FIELD
PARAMETERS
II:
REFINING
THE
NEW
FORCE
FIELD
-
VERY
SHORT
BOND
DISTANCES
.
247
17.12
FORCE
FIELD
PARAMETERS
III:
REFINING
THE
NEW
FORCE
FIELD
-
VERY
LONG
BOND
DISTANCES
.
250
17.13
FORCE
FIELD
PARAMETERS
IV:
COMPARISON
OF
ISOMER
DISTRIBUTIONS
USING
VARIOUS
COBALT(III)
AMINE
FORCE
FIELDS
.
253
17.14
FORCE
FIELD
PARAMETERS
V:
PARAMETERIZING
A
NEW
POTENTIAL
-THE
TETRA
HEDRAL
TWIST
OF
FOUR-COORDINATE
COMPOUNDS
.
257
17.15
USING
CONSTRAINTS
TO
COMPUTE
ENERGY
BARRIERS
.
262
17.16
USING
CONSTRAINTS
TO
COMPUTE
MACROCYCLIC
LIGAND
HOLE
SIZES
.
268
17.17
CAVITY
SIZES
OF
UNSYMMETRICAL
LIGANDS
.
278
CONTENTS
XIII
17.18
USING
STRAIN
ENERGIES
TO
COMPUTE
REDUCTION
POTENTIALS
OF
COORDINA
TION
COMPOUNDS
.
283
17.19
USING
FORCE
FIELD
CALCULATIONS
WITH
NMR
DATA
.
289
17.20
OPTIMIZING
STRUCTURES
WITH
RIGID
GROUPS
.
291
APPENDICES
.
295
1
GLOSSARY
.
295
2
FUNDAMENTAL
CONSTANTS,
UNITS
AND
CONVERSION
FACTORS
.
299
3
SOFTWARE
AND
FORCE
FIELDS
.
300
4
BOOKS
ON
MOLECULAR
MODELING
AND
REVIEWS
ON
INORGANIC
MOLECULAR
MODELING
.
301
REFERENCES
.
305
INDEX
.
317 |
| any_adam_object | 1 |
| author | Comba, Peter 1953- Hambley, Trevor W. |
| author_GND | (DE-588)122976843 |
| author_facet | Comba, Peter 1953- Hambley, Trevor W. |
| author_role | aut aut |
| author_sort | Comba, Peter 1953- |
| author_variant | p c pc t w h tw twh |
| building | Verbundindex |
| bvnumber | BV013509345 |
| callnumber-first | Q - Science |
| callnumber-label | QD480 |
| callnumber-raw | QD480 |
| callnumber-search | QD480 |
| callnumber-sort | QD 3480 |
| callnumber-subject | QD - Chemistry |
| classification_rvk | VC 6250 |
| ctrlnum | (OCoLC)248099606 (DE-599)BVBBV013509345 |
| dewey-full | 541.2/2/015118 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 541 - Physical chemistry |
| dewey-raw | 541.2/2/015118 |
| dewey-search | 541.2/2/015118 |
| dewey-sort | 3541.2 12 515118 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie |
| edition | 2., completely rev. and enlarged ed. |
| format | Book |
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| id | DE-604.BV013509345 |
| illustrated | Illustrated |
| indexdate | 2024-11-22T17:18:45Z |
| institution | BVB |
| isbn | 3527299157 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-009222599 |
| oclc_num | 248099606 |
| open_access_boolean | |
| owner | DE-703 DE-20 DE-19 DE-BY-UBM DE-355 DE-BY-UBR DE-29T DE-526 DE-188 |
| owner_facet | DE-703 DE-20 DE-19 DE-BY-UBM DE-355 DE-BY-UBR DE-29T DE-526 DE-188 |
| physical | XIII, 324 S. Ill., graph. Darst. 1 CD-ROM (12 cm) |
| publishDate | 2001 |
| publishDateSearch | 2001 |
| publishDateSort | 2001 |
| publisher | Wiley-VCH |
| record_format | marc |
| spelling | Comba, Peter 1953- Verfasser (DE-588)122976843 aut Molecular modeling of inorganic compounds includes CD-ROM with tutorial Peter Comba ; Trevor W. Hambley MOMEC 97 lightversion Molecular modeling 2., completely rev. and enlarged ed. Weinheim [u.a.] Wiley-VCH 2001 XIII, 324 S. Ill., graph. Darst. 1 CD-ROM (12 cm) txt rdacontent n rdamedia nc rdacarrier CD-ROM-Beil. u.d.T.: MOMEC 97 lightversion Molecular modeling Metallkomplexe - Molekulardesign Anorganische Verbindungen (DE-588)4002147-6 gnd rswk-swf Komplexe (DE-588)4133953-8 gnd rswk-swf Stickstoffverbindungen (DE-588)4183288-7 gnd rswk-swf Metallkomplexe (DE-588)4038898-0 gnd rswk-swf Molekulardesign (DE-588)4265444-0 gnd rswk-swf Anorganische Verbindungen (DE-588)4002147-6 s Molekulardesign (DE-588)4265444-0 s DE-604 Metallkomplexe (DE-588)4038898-0 s Stickstoffverbindungen (DE-588)4183288-7 s 1\p DE-604 Komplexe (DE-588)4133953-8 s 2\p DE-604 Hambley, Trevor W. Verfasser aut DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=009222599&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis 1\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk 2\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk |
| spellingShingle | Comba, Peter 1953- Hambley, Trevor W. Molecular modeling of inorganic compounds includes CD-ROM with tutorial Metallkomplexe - Molekulardesign Anorganische Verbindungen (DE-588)4002147-6 gnd Komplexe (DE-588)4133953-8 gnd Stickstoffverbindungen (DE-588)4183288-7 gnd Metallkomplexe (DE-588)4038898-0 gnd Molekulardesign (DE-588)4265444-0 gnd |
| subject_GND | (DE-588)4002147-6 (DE-588)4133953-8 (DE-588)4183288-7 (DE-588)4038898-0 (DE-588)4265444-0 |
| title | Molecular modeling of inorganic compounds includes CD-ROM with tutorial |
| title_alt | MOMEC 97 lightversion Molecular modeling |
| title_auth | Molecular modeling of inorganic compounds includes CD-ROM with tutorial |
| title_exact_search | Molecular modeling of inorganic compounds includes CD-ROM with tutorial |
| title_full | Molecular modeling of inorganic compounds includes CD-ROM with tutorial Peter Comba ; Trevor W. Hambley |
| title_fullStr | Molecular modeling of inorganic compounds includes CD-ROM with tutorial Peter Comba ; Trevor W. Hambley |
| title_full_unstemmed | Molecular modeling of inorganic compounds includes CD-ROM with tutorial Peter Comba ; Trevor W. Hambley |
| title_short | Molecular modeling of inorganic compounds |
| title_sort | molecular modeling of inorganic compounds includes cd rom with tutorial |
| title_sub | includes CD-ROM with tutorial |
| topic | Metallkomplexe - Molekulardesign Anorganische Verbindungen (DE-588)4002147-6 gnd Komplexe (DE-588)4133953-8 gnd Stickstoffverbindungen (DE-588)4183288-7 gnd Metallkomplexe (DE-588)4038898-0 gnd Molekulardesign (DE-588)4265444-0 gnd |
| topic_facet | Metallkomplexe - Molekulardesign Anorganische Verbindungen Komplexe Stickstoffverbindungen Metallkomplexe Molekulardesign |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=009222599&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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