Enhanced descriptions from Syndetics:

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.)

Table of contents provided by Syndetics

• Molecular Modelling and Bonding
• 1 Introduction (p. 9)
• 2 Molecular Mechanics (p. 11)
• 2.1 Ionic solids (p. 11)
• 2.1.1 Crystal defects in silver chloride (p. 12)
• 2.1.2 Zeolites (p. 14)
• 2.2 Modelling organic molecules (p. 16)
• 2.3 Summary of Section 2 (p. 19)
• 3 Quantum Chemistry of Atoms (p. 20)
• 3.1 Atomic orbitals (p. 23)
• 3.1.1 Orbitals of atoms other than hydrogen (p. 28)
• 3.1.2 Summary of Section 3.1 (p. 32)
• 3.2 Calculating atomic orbitals (p. 33)
• 3.3 Hybrid orbitals (p. 34)
• 3.3.1 Summary of Section 3.3 (p. 37)
• 4 Molecular Orbitals (p. 38)
• 4.1 Orbitals in diatomic molecules (p. 38)
• 4.1.1 Bonding and antibonding orbitals (p. 41)
• 4.1.2 Summary of Section 4.1.1 (p. 42)
• 4.1.3 Molecular orbitals from s orbitals (p. 43)
• 4.1.4 Molecular orbitals from p orbitals (p. 47)
• 4.1.5 Summary of Sections 4.1.3 and 4.1.4 (p. 53)
• 4.2 Homonuclear molecules of the first and second rows of the Periodic Table (p. 54)
• 4.2.1 The molecule C[subscript 2] (p. 56)
• 4.2.2 Summary of Section 4.2 (p. 58)
• 4.3 Homonuclear diatomic molecules of later rows (p. 58)
• 4.4 Heteronuclear diatomic molecules (p. 60)
• 4.5 Summary of Section 4.4 (p. 66)
• 5 Polyatomic Molecules (p. 67)
• 5.1 Unsaturated organic molecules (p. 67)
• 5.2 Delocalized [pi] orbitals in inorganic molecules (p. 71)
• 5.3 Electron-deficient molecules and three-centre bonds (p. 72)
• 5.4 Bonding in the water molecule (p. 73)
• 5.5 Summary of Section 5 (p. 75)
• 6 Symmetry and Molecular Orbital Calculations (p. 76)
• 6.1 Rotation (p. 76)
• 6.2 Reflection (p. 80)
• 6.3 Inversion (p. 82)
• 6.4 Symbols for symmetry elements (p. 83)
• 6.5 Summary of Sections 6.1-6.4 (p. 84)
• 6.6 Symmetry point groups (p. 85)
• 6.7 Summary of Section 6.6 (p. 88)
• 6.8 Symmetry and orbitals (p. 89)
• 7 Calculations in Practice (p. 91)
• 8 Bonding in Solids (p. 93)
• 8.1 Metals (p. 93)
• 8.1.1 Free electron model (p. 93)
• 8.1.2 Molecular orbital theory of solids (p. 95)
• 8.2 Semiconductors (p. 98)
• 8.2.1 The band structure of diamond and silicon (p. 100)
• 8.2.2 Compound semiconductors (p. 103)
• 8.3 Summary of Sections 8.1 and 8.2 (p. 104)
• 8.4 Photoconductivity (p. 105)
• 8.5 Impurity semiconductors (p. 107)
• 8.6 Summary of Sections 8.4 and 8.5 (p. 110)
• 8.7 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
• 1 Introduction (p. 127)
• 2 Structure-Based Methods for Unknown Drug Active Sites (p. 131)
• 2.1 Quantitative structure--activity relationships (QSAR) (p. 131)
• 2.2 Active analogues (p. 133)
• 3 Methods for Known Active Sites (p. 135)
• 3.1 GRID (p. 135)
• 3.2 Multicopy simultaneous search (p. 137)
• 4 Examples of Structure-Based Design (p. 139)
• 4.1 HIV-protease inhibitor drugs (p. 139)
• 4.1.1 Renin inhibitors (p. 139)
• 4.1.2 Approaches to anti-HIV drugs (p. 139)
• 4.1.3 Designing an HIV-I protease inhibitor (p. 141)
• 4.2 De novo drug design (p. 144)
• 5 The Future (p. 147)
• Further Reading (p. 148)
• Acknowledgements (p. 148)
• Index (p. 149)
• CD-ROM Information

Reviews provided by Syndetics

CHOICE Review

The eighth installment in the series "The Molecular World," this edited compilation is formatted as an undergraduate textbook with solved problems and questions interspersed throughout the text. The book is organized under two main headings: "Molecular Modeling and Bonding," and "Case Study: Molecular Modeling in Rational Drug Design." Curiously, however, most of the book is devoted to molecular orbital theory and molecular mechanics. Very little attention is given to modern computational methods, and as a result, this book is primarily aimed at entry-level chemistry students. Topics such as metal bonding and enzyme inhibitation are treated at a cursory level and are only useful for a general audience. The accompanying CD-ROM contains three public domain software applications and a good tutorial for the suite of software; the software is limited in its versatility and the specific computation methods have limited flexibility. Topics in molecular mechanics and modeling are taken up in greater detail in other books. ^BSumming Up: Optional. Lower-division undergraduates. G. A. Slough Kalamazoo College