Hydrogen Bonding

Name: Hydrogen Bonding | A Theoretical Perspective
Brand: Oxford University Press, UK
Price: 175.79 EUR
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A Theoretical Perspective

Steve Scheiner(Author)

Oxford University Press, UK

1st Edition

Published on 27. November 1997

396 pages

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978-0-19-802509-2 (ISBN)

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Intro
Contents
Abbreviations
1 QUANTUM CHEMICAL FRAMEWORK
1.1 Quantum Chemical Techniques
1.1.1 Basis Sets
1.1.2 Electron Correlation
1.1.3 Geometries
1.2 Definition of a Hydrogen Bond
1.2.1 Geometry
1.2.2 Energetics
1.2.3 Electronic Redistributions
1.2.4 Spectroscopic Observations
1.3 Quantum Chemical Characterization of Hydrogen Bonds
1.3.1 H-bond Geometries
1.3.2 Thermodynamic Quantities
1.3.3 Electronic Redistributions
1.3.4 Spectroscopic Observations
1.4 A Simple Example
1.5 Sources of Error
1.6 Basis Set Superposition
1.6.1 Secondary Superposition
1.6.2 Important Properties of Superposition Error
1.6.3 Historical Perspective
1.7 Energy Decomposition
1.7.1 Kitaura-Morokuma Scheme
1.7.2 Alternate Schemes
1.7.3 Perturbation Schemes
2 GEOMETRIES AND ENERGETICS
2.1 XH···ZH[sub(3)]
2.1.1 BSSE
2.1.2 Substituent Effects
2.2 XH···YH[sub(2)]
2.2.1 Comparative Aspects
2.2.2 Angular Features
2.2.3 Alternate Complexes and Geometries
2.2.4 Energy Components
2.3 HYH···ZH[sub(3)]
2.3.1 Substituents
2.4 XH···XH
2.5 HYH···YH[sub(2)]
2.5.1 Binding Energy of Water Dimer
2.5.2 Complexes Containing H[sub(2)]S
2.5.3 Substituent Effects
2.6 (ZH[sub(3)])[sub(2)]
2.7 Carbonyl Group
2.7.1 Substituent Effects
2.8 Carboxylic Acid
2.8.1 Carboxylic Acid Dimers
2.9 Nitrile
2.10 Imine
2.11 Amide
2.11.1 Interaction with Carboxylic Acid and Ester
2.12 Nucleic Acid Base Pairs
2.13 H-Bonds versus D-Bonds
2.13.1 Water Molecules
2.14 Summary
3 VIBRATIONAL SPECTRA
3.1 Method of Calculation
3.2 Accuracy Considerations
3.3 (HX)[sub(2)]
3.4 H[sub(3)]Z···HX
3.4.1 Analysis of Intensities
3.4.2 Anharmonicity
3.4.3 Other Properties
3.4.4 Relationship between H-Bond Strength and Spectra
3.5 H[sub(2)]Y···HX
3.5.1 Alkyl Substituents
3.5.2 Other Properties
3.6 H[sub(2)]Y···HYH
3.6.1 Polarizability
3.6.2 Comparison between (H[sub(2)]O)[sub(2)] and (H[sub(2)]S)[sub(2)]
3.6.3 Effects of Electron Correlation and Matrices
3.6.4 Substituent Effects
3.6.5 NMR spectra
3.7 Expected Accuracies
3.7.1 HF Dimer
3.7.2 Water Dimer
3.8 HYH···NH[sub(3)]
3.9 (NH[Sub(3)])[sub(2)]
3.10 Carbonyl Oxygen
3.10.1 Relationship between ?E and ?v
3.10.2 Formaldehyde + Water
3.10.3 Formaldehyde + HX
3.11 Imine
3.12 Nitrile
3.12.1 Correlation and Anharmonicity
3.12.2 HCN as Proton Donor
3.12.3 HCN Dimer
3.13 Amide
3.14 Summary
4 EXTENDED REGIONS OF POTENTIAL ENERGY SURFACE
4.1 Ammonia Dimer
4.2 H[sub(2)]O···HX
4.3 (HX)[sub(2)]
4.3.1 Anisotropies of Energy Components
4.3.2 Interconversion Pathways
4.3.3 HCl Dimer
4.4 Water Dimer
4.4.1 Characterization of Possible Minima and Stationary Points
4.4.2 Components of the Interaction Energy
4.5 Carbonyl Group
4.6 Amines
4.7 Summary
5 COOPERATIVE PHENOMENA
5.1 HCN Chains
5.1.1 Geometries
5.1.2 Energetics
5.1.3 Dipole Moments
5.1.4 Vibrational Spectra
5.1.5 Quadrupole Coupling Constants
5.1.6 Cyclic Chains
5.2 HCCH Aggregates
5.2.1 Trimers
5.2.2 Tetramers and Pentramers
5.3 Hydrogen Halides
5.3.1 Open versus Cyclic Trimers
5.3.2 Three-Body Interaction Energies
5.3.3 Larger Oligomers
5.4 Water
5.4.1 Extended Open Chains
5.4.2 Branching Clusters
5.4.3 Cyclic Oligomers
5.4.4 Identification of True Minima
5.4.5 Substituent Effects
5.5 Mixed Systems
5.5.1 Geometries
5.5.2 Energetics
5.5.3 Vibrational Spectra
5.5.4 Effects of Electron Correlation
5.5.5 Other Mixed Trimers
5.6 Summary
6 WEAK INTERACTIONS, IONIC H-BONDS, AND ION PAIRS
6.1 Weak Acceptors
6.1.1 Dihalogens
6.1.2 CO
6.1.3 CO[sub(2)]
6.1.4 NNO
6.1.5 SO[sub(2)]
6.1.6 CCl[sub(2)]
6.2 C-H as Proton Donor
6.2.1 Alkynes
6.2.2 Alkanes
6.2.3 Metal Atoms as Acceptors
6.2.4 Hydride as Proton Acceptor
6.3 Symmetric Ionic Hydrogen Bonds
6.3.1 Hydrogen Bihalides
6.3.2 Comparison with Other Anionic H-bonds
6.3.3 Cationic H-bonds
6.3.4 Comparisons between Cations and Anions
6.3.5 Alkyl Substituents
6.3.6 Other Considerations
6.4 Asymmetric Ionic Systems
6.4.1 General Principles
6.4.2 Test of Quantitative Relationships
6.5 Syn-Anti Competition in Carboxylate
6.5.1 Ab Initio Calculations
6.5.2 Experimental Findings
6.5.3 Carboxylic Group
6.5.4 Solvent Effects
6.5.5 Resolution of the Question
6.6 Neutral versus Ion Pairs
6.6.1 Amine-Hydrogen Halide
6.6.2 Carboxyl/Carboxylate Equilibrium
6.6.3 Experimental Confirmation
6.6.4 Long Chains
6.7 Summary
6.7.1 Low Polarity of Acceptor
6.7.2 C-H Donors
6.7.3 Ionic H-Bonds
6.7.4 Neutral Versus Ion Pairs
Index of Complexes
Subject Index
A
B
C
D
E
F
G
H
I
L
M
N
O
P
Q
R
S
T
V
W
Z

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Hydrogen Bonding

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