Non-Covalent Interactions

by Hobza, Pavel; Muller-dethlefs, Klaus

• ISBN13: 9781847558534
• ISBN10: 1847558534
• Edition: 1st
• Format: Hardcover
• Copyright: 2010-01-01
• Publisher: Royal Society of Chemistry

Summary

This book aims to understand the main aspects of non-covalent chemistry (mainly in the gas phase) and specifically compares the experimental and theoretical data available for non-covalent complexes and subsequent problems associated with this comparison. The book is authored by an experimentalist (KMD) and theorist (PH), and their main philosophy in writing together is that any book on non-covalent interactions cannot be limited either to theory or experiment. Both approaches are nowadays so closely connected that one cannot exist without the other and vice versa and their mutual connection provides the consistent description of non-covalent processes in our world.

Table of Contents

Introduction	p. 1
An Historical Remark	p. 1
A Remark on Nomenclature of Molecular Complexes	p. 2
Purpose and Scope: Theory and Experiment	p. 3
Covalent Versus Non-covalent Bonds	p. 3
Experimental Observables	p. 6
Covalent and Non-covalent Interactions in Nature	p. 11
Quantum-Chemical Methods for Non-covalent Complexes	p. 12
Aims of this Book	p. 14
References	p. 14
Characteristics of Non-covalent Complexes and Their Determination by Experimental and Theoretical Techniques	p. 21
Structure and Geometry	p. 21
Microwave and Terahertz Spectroscopy	p. 22
Ultrasoft Potentials: The Riddle of the Ammonia Dimer	p. 22
From Water Clusters to a Potential for Liquid Water	p. 24
Rotational Coherence Spectroscopy	p. 27
Quantum-Chemical ab initio Methods	p. 27
Gradient Optimisation and Basis Set Superposition Error	p. 30
Stabilisation Energy	p. 31
Experimental Methods for the Determination of the Binding Enthalpy	p. 32
Computation of Stabilisation Energy	p. 39
Is Density-Functional Theory Capable of Describing Non-covalent Interactions?	p. 46
Quantum Monte Carlo	p. 53
Vibrational Frequencies	p. 54
References	p. 58
Potential-Energy and Free-Energy Surfaces	p. 70
Benzene Dimer	p. 70
Benzene-Containing Complexes	p. 75
Nucleic Acid-Base Pairs	p. 76
Accurate Stabilisation Energies of H-Bonded and Stacked Nucleic Acid-Base Pairs	p. 80
Verification of Accurate Stabilisation Energies	p. 83
Decomposition of Stabilisation Energy Using the Perturbation Calculation	p. 89
Microhydrated and Microsolvated Nucleic Acid Bases and Base Pairs	p. 95
On the Role of Dispersion Energy on Stabilisation of DNA Double Helix	p. 99
Amino Acid Pairs	p. 102
On the Role of Dispersion and Electrostatic Energy on Stabilisation and Folding of Proteins	p. 106
Carboxylic Acid Dimers	p. 111
Peptides	p. 115
JSCH-2005 and S22 Database Sets	p. 119
Experimental Methods for Exploring Stationary Points on the PES: Stimulated-Emission Pumping	p. 125
References	p. 127
Classification of Non-covalent Complexes	p. 134
Hydrogen Bonding and Improper Hydrogen Bonding	p. 135
Dihydrogen Bonding	p. 144
Halogen Bonding	p. 145
References	p. 149
Interpretation of Experimental Results and Types of Molecular Clusters	p. 155
Molecule...Rare-Gas Atom Clusters	p. 156
NO...Ar	p. 156
Benzene...Ar	p. 157
C6H5X...Ar Above-Ring ¿-Bound Clusters	p. 158
C6H4C12...Ar: (p, m, o-dichlorobenzene)...Ar Clusters	p. 158
N-Butylbenzene...Ar (BB...Ar)	p. 159
Clustering Dynamics of Bis(¿6-benzene) chromium...Arn Clusters (n = 1-15)	p. 163
Fluorobenzene...Ar: Simulation of Rotational ZEKE/MATI Spectra	p. 164
Aniline...Arn and Phenol...Arn	p. 164
Aniline...Ar and Phenol...Ar	p. 165
Aniline...Ar2 and Phenol...Ar2	p. 170
Phenol...Arn Clusters with n > 2	p. 175
Trimer Clusters with Hydrogen and ¿-Bonding	p. 175
Phenol...Water...Ar	p. 175
Benzene...Water...Ar	p. 177
Benzene Dimer	p. 178
Benzene...Indole Complex	p. 181
Nucleic Acid-Base Pairs in Vacuo	p. 182
Ultrafast Hydrogen-Atom Transfer in Clusters of Aromatic Molecules Including Base Pairs	p. 185
Photochemical Selectivity in Nucleic Acid Bases	p. 186
Proton/Hydrogen Transfer and Hydrogen-Bonded Water Wires	p. 188
Experimental and Theoretical Study of the Activity of Proton/Hydrogen Transfer in the 7-Azaindole...Ammonia Clusters	p. 190
Helium Nanodroplets: Formic Acid Dimer and Glycine Dimer	p. 191
Formation of Cyclic Water Complexes: (H20)n n = 3-6 (Cyclic Water)	p. 192
Vibrational Energy Transfer and Predissociation	p. 193
Aniline...Ar	p. 193
Fluorobenzene...Ar	p. 195
9-ethyIfluorene...Arn	p. 196
References	p. 197
Extended Molecular Clusters in Chemistry, the Atmosphere and Stereospecific Molecular Recognition	p. 206
Protonated Water Clusters [H(H2O)n]+	p. 206
Magic Numbers	p. 206
Formation of Nanoscale Cages	p. 210
Aerosols	p. 210
Spontaneous Raman Scattering	p. 212
Stimulated Raman Scattering	p. 213
Chirality and Molecular Complexes	p. 214
Theoretical Approaches to Chiral Recognition	p. 215
Experiments in the Gas Phase and Supersonic Jets	p. 216
Neurotransmitters: (1S, 2S)-N Methylpseudoephedrine	p. 216
References	p. 218
Subject Index	p. 221
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