A Chemist's Guide to Valence Bond Theory by Sason S. Shaik

By Sason S. Shaik

This reference on present VB conception and purposes provides a pragmatic approach that may be utilized to numerous chemical difficulties in a uniform demeanour. After explaining uncomplicated VB thought, it discusses VB purposes to bonding difficulties, aromaticity and antiaromaticity, the dioxygen molecule, polyradicals, excited states, natural reactions, inorganic/organometallic reactions, photochemical reactions, and catalytic reactions. With a consultant for acting VB calculations, workouts and solutions, and various solved difficulties, this is often the optimum reference for practitioners and upper-level scholars.

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H. van Vleck, J. Chem. Phys. 3, 803 (1935). The Group Relation Between the Mulliken and Slater–Pauling Theories of Valence. 69. H. Zuilhof, J. P. Dinnocenzo, A. C. Reddy, S. Shaik, J. Phys. Chem. 100, 15774 (1996). Comparative Study of Ethane and Propane Cation Radicals by B3LYP Density Functional and High-Level Ab Initio Methods. 70. S. Shaik, P. C. Hiberty, Helv. Chim. Acta 86, 1063 (2003). ’’ 71. D. J. Klein, in Valence Bond Theory, D. L. , Elsevier, Amsterdam, The Netherlands, 2002, pp. 447–502.

Ed. Engl. 38, 586 (1999). Valence Bond Diagrams and Chemical Reactivity. 95. J. W. Linnett, The Electronic Structure of Molecules. A New Approach, Methuen & Co Ltd, London, 1964, pp. 1–162. 96. R. D. Harcourt, Lecture Notes Chem. 30, 1–260 (1982). Qualitative Valence-Bond Descriptions of Electron-Rich Molecules: Pauling ‘‘3-Electron Bonds’’ and ‘‘Increased-Valence’’ Theory. 22 A BRIEF STORY OF VALENCE BOND THEORY 97. R. D. Harcourt, in Valence Bond Theory, D. L. , Elsevier, Amsterdam, The Netherlands, 2002, pp.

A. Robb, M. Garavelli, M. Olivucci, F. Bernardi, Rev. Comput. Chem. 15, 87 (2000). A Computational Strategy for Organic Photochemistry. 106. S. Shaik, A. C. Reddy, J. Chem. Soc. Faraday Trans. 90, 1631 (1994). Transition States, Avoided Crossing States and Valence Bond Mixing: Fundamental Reactivity Paradigms. 107. S. Zilberg, Y. Haas, Chem. Eur. J. 5, 1755 (1999). Molecular Photochemistry: A General Method for Localizing Conical Intersections Using the Phase-Change Rule. 108. A. Warshel, R. M.

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