Molecular Modelling and Bonding

By: E A Moore (Editor)

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Paperback | 17 November 2000

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Why do molecules adopt particular shapes? What determines the physical and chemical properties of a material? Molecular Modelling and Bonding answers these questions by introducing the ideas behind molecular and quantum mechanics, using a largely non-mathematical approach. Atomic and molecular orbitals, computational chemistry and bonding in solids are also discussed. A Case Study, Molecular Modelling in Drug Design, explores ways in which computer modelling, in conjunction with experimental techniques, is used to design new drugs. The accompanying CD-ROM illustrates applications of molecular and quantum mechanics, and includes many of the structures and orbitals illustrated in the text. It provides the programs necessary to view orbitals and 3D structures. The Molecular World series provides an integrated introduction to all branches of chemistry for both students wishing to specialise and those wishing to gain a broad understanding of chemistry and its relevance to the everyday world and to other areas of science. The books, with their Case Studies and accompanying multi-media interactive CD-ROMs, will also provide valuable resource material for teachers and lecturers. (The CD-ROMs are designed for use on a PC running Windows 95, 98, ME or 2000.)

Industry Reviews

"... well presented, readable and, most importantly, offers an accessible, non-mathematical overview of this increasingly important branch of modern chemistry ... high quality images and an extremely effective supporting CD-ROM ... the quality of the presentation and the depth of the material covered suggest that it will be useful to chemistry students both at the start of their degrees and beyond the second year of most degree programmes." * Education in Chemistry, November 2003 *

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Molecular Modelling and Bonding
Introduction	p. 9
Molecular Mechanics	p. 11
Ionic solids	p. 11
Crystal defects in silver chloride	p. 12
Zeolites	p. 14
Modelling organic molecules	p. 16
Summary of Section 2	p. 19
Quantum Chemistry of Atoms	p. 20
Atomic orbitals	p. 23
Orbitals of atoms other than hydrogen	p. 28
Summary of Section 3.1	p. 32
Calculating atomic orbitals	p. 33
Hybrid orbitals	p. 34
Summary of Section 3.3	p. 37
Molecular Orbitals	p. 38
Orbitals in diatomic molecules	p. 38
Bonding and antibonding orbitals	p. 41
Summary of Section 4.1.1	p. 42
Molecular orbitals from s orbitals	p. 43
Molecular orbitals from p orbitals	p. 47
Summary of Sections 4.1.3 and 4.1.4	p. 53
Homonuclear molecules of the first and second rows of the Periodic Table	p. 54
The molecule C[subscript 2]	p. 56
Summary of Section 4.2	p. 58
Homonuclear diatomic molecules of later rows	p. 58
Heteronuclear diatomic molecules	p. 60
Summary of Section 4.4	p. 66
Polyatomic Molecules	p. 67
Unsaturated organic molecules	p. 67
Delocalized [pi] orbitals in inorganic molecules	p. 71
Electron-deficient molecules and three-centre bonds	p. 72
Bonding in the water molecule	p. 73
Summary of Section 5	p. 75
Symmetry and Molecular Orbital Calculations	p. 76
Rotation	p. 76
Reflection	p. 80
Inversion	p. 82
Symbols for symmetry elements	p. 83
Summary of Sections 6.1-6.4	p. 84
Symmetry point groups	p. 85
Summary of Section 6.6	p. 88
Symmetry and orbitals	p. 89
Calculations in Practice	p. 91
Bonding in Solids	p. 93
Metals	p. 93
Free electron model	p. 93
Molecular orbital theory of solids	p. 95
Semiconductors	p. 98
The band structure of diamond and silicon	p. 100
Compound semiconductors	p. 103
Summary of Sections 8.1 and 8.2	p. 104
Photoconductivity	p. 105
Impurity semiconductors	p. 107
Summary of Sections 8.4 and 8.5	p. 110
Blue diamonds	p. 110
Learning Outcomes	p. 111
Questions: Answers and Comments	p. 113
Further Reading	p. 123
Acknowledgements	p. 124
Case Study: Molecular Modelling in Rational Drug Design
Introduction	p. 127
Structure-Based Methods for Unknown Drug Active Sites	p. 131
Quantitative structure--activity relationships (QSAR)	p. 131
Active analogues	p. 133
Methods for Known Active Sites	p. 135
GRID	p. 135
Multicopy simultaneous search	p. 137
Examples of Structure-Based Design	p. 139
HIV-protease inhibitor drugs	p. 139
Renin inhibitors	p. 139
Approaches to anti-HIV drugs	p. 139
Designing an HIV-I protease inhibitor	p. 141
De novo drug design	p. 144
The Future	p. 147
Further Reading	p. 148
Acknowledgements	p. 148
Index	p. 149
CD-ROM Information
Table of Contents provided by Syndetics. All Rights Reserved.

Molecular Modelling and Bonding

At a Glance

Paperback

Industry Reviews

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