Non-Covalent Interactions

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

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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

Introductionp. 1
An Historical Remarkp. 1
A Remark on Nomenclature of Molecular Complexesp. 2
Purpose and Scope: Theory and Experimentp. 3
Covalent Versus Non-covalent Bondsp. 3
Experimental Observablesp. 6
Covalent and Non-covalent Interactions in Naturep. 11
Quantum-Chemical Methods for Non-covalent Complexesp. 12
Aims of this Bookp. 14
Referencesp. 14
Characteristics of Non-covalent Complexes and Their Determination by Experimental and Theoretical Techniquesp. 21
Structure and Geometryp. 21
Microwave and Terahertz Spectroscopyp. 22
Ultrasoft Potentials: The Riddle of the Ammonia Dimerp. 22
From Water Clusters to a Potential for Liquid Waterp. 24
Rotational Coherence Spectroscopyp. 27
Quantum-Chemical ab initio Methodsp. 27
Gradient Optimisation and Basis Set Superposition Errorp. 30
Stabilisation Energyp. 31
Experimental Methods for the Determination of the Binding Enthalpyp. 32
Computation of Stabilisation Energyp. 39
Is Density-Functional Theory Capable of Describing Non-covalent Interactions?p. 46
Quantum Monte Carlop. 53
Vibrational Frequenciesp. 54
Referencesp. 58
Potential-Energy and Free-Energy Surfacesp. 70
Benzene Dimerp. 70
Benzene-Containing Complexesp. 75
Nucleic Acid-Base Pairsp. 76
Accurate Stabilisation Energies of H-Bonded and Stacked Nucleic Acid-Base Pairsp. 80
Verification of Accurate Stabilisation Energiesp. 83
Decomposition of Stabilisation Energy Using the Perturbation Calculationp. 89
Microhydrated and Microsolvated Nucleic Acid Bases and Base Pairsp. 95
On the Role of Dispersion Energy on Stabilisation of DNA Double Helixp. 99
Amino Acid Pairsp. 102
On the Role of Dispersion and Electrostatic Energy on Stabilisation and Folding of Proteinsp. 106
Carboxylic Acid Dimersp. 111
Peptidesp. 115
JSCH-2005 and S22 Database Setsp. 119
Experimental Methods for Exploring Stationary Points on the PES: Stimulated-Emission Pumpingp. 125
Referencesp. 127
Classification of Non-covalent Complexesp. 134
Hydrogen Bonding and Improper Hydrogen Bondingp. 135
Dihydrogen Bondingp. 144
Halogen Bondingp. 145
Referencesp. 149
Interpretation of Experimental Results and Types of Molecular Clustersp. 155
Molecule...Rare-Gas Atom Clustersp. 156
NO...Arp. 156
Benzene...Arp. 157
C6H5X...Ar Above-Ring -Bound Clustersp. 158
C6H4C12...Ar: (p, m, o-dichlorobenzene)...Ar Clustersp. 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 Spectrap. 164
Aniline...Arn and Phenol...Arnp. 164
Aniline...Ar and Phenol...Arp. 165
Aniline...Ar2 and Phenol...Ar2p. 170
Phenol...Arn Clusters with n > 2p. 175
Trimer Clusters with Hydrogen and -Bondingp. 175
Phenol...Water...Arp. 175
Benzene...Water...Arp. 177
Benzene Dimerp. 178
Benzene...Indole Complexp. 181
Nucleic Acid-Base Pairs in Vacuop. 182
Ultrafast Hydrogen-Atom Transfer in Clusters of Aromatic Molecules Including Base Pairsp. 185
Photochemical Selectivity in Nucleic Acid Basesp. 186
Proton/Hydrogen Transfer and Hydrogen-Bonded Water Wiresp. 188
Experimental and Theoretical Study of the Activity of Proton/Hydrogen Transfer in the 7-Azaindole...Ammonia Clustersp. 190
Helium Nanodroplets: Formic Acid Dimer and Glycine Dimerp. 191
Formation of Cyclic Water Complexes: (H20)n n = 3-6 (Cyclic Water)p. 192
Vibrational Energy Transfer and Predissociationp. 193
Aniline...Arp. 193
Fluorobenzene...Arp. 195
9-ethyIfluorene...Arnp. 196
Referencesp. 197
Extended Molecular Clusters in Chemistry, the Atmosphere and Stereospecific Molecular Recognitionp. 206
Protonated Water Clusters [H(H2O)n]+p. 206
Magic Numbersp. 206
Formation of Nanoscale Cagesp. 210
Aerosolsp. 210
Spontaneous Raman Scatteringp. 212
Stimulated Raman Scatteringp. 213
Chirality and Molecular Complexesp. 214
Theoretical Approaches to Chiral Recognitionp. 215
Experiments in the Gas Phase and Supersonic Jetsp. 216
Neurotransmitters: (1S, 2S)-N Methylpseudoephedrinep. 216
Referencesp. 218
Subject Indexp. 221
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