A chemist's guide to valence bond theory by Sason S. Shaik

By Sason S. Shaik

This reference on present VB concept and purposes provides a pragmatic approach that may be utilized to numerous chemical difficulties in a uniform demeanour. After explaining simple VB concept, it discusses VB functions to bonding difficulties, aromaticity and antiaromaticity, the dioxygen molecule, polyradicals, excited states, natural reactions, inorganic/organometallic reactions, photochemical reactions, and catalytic reactions. With a advisor for acting VB calculations, workouts and solutions, and diverse solved difficulties, this can be the optimal reference for practitioners and upper-level scholars.

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On the Activation Free Energy of the ClÀ þ CH3Cl SN2 Reaction in Solution. 114. J. I. Timoneda, J. T. Hynes, J. Phys. Chem. 95, 10431 (1991). Nonequilibrium Free Energy Surfaces for Hydrogen-bonded Proton Transfer Compexes in Solution. REFERENCES 23 115. S. S. Shaik, J. Am. Chem. Soc. 106, 1227 (1984). Solvent Effect on Reaction Barriers. The SN2 Reactions. 1. Application to the Identity Exchange. 116. S. S. Shaik, J. Org. Chem. 52, 1563 (1987). Nucleophilicity and Vertical Ionization Potentials in Cation–Anion Recombinations.

Dijkstra, J. H. van Lenthe, TURTLE: An Ab Initio VB/VBSCF Program (1998–2000). 132. F. A. Matsen, Adv. Quant. Chem. 1, 59 (1964). Spin-Free Quantum Chemistry. 133. F. A. Matsen, J. Phys. Chem. 68, 3282 (1964). Spin-Free Quantum Chemistry. II. Three-Electron Systems. 134. R. McWeeny, Int. J. Quant. Chem. XXXIV, 25 (1988). A Spin Free Form of Valence Bond Theory. 135. Z. Qianer, L. Xiangzhu, J. Mol. Struct. (THEOCHEM) 198, 413 (1989). Bonded Tableau Method for Many Electron Systems. 24 A BRIEF STORY OF VALENCE BOND THEORY 136.

6 kcal/mol. It is seen that the perturbation treatment and the VB mixing diagram capture the essence of the VB calculations. The major component of the bond energy in H2 comes from the spin pairing in the HL structure, while the covalentÀionic resonance energy makes a small contribution. The small REcovÀion arises due to the large energy gap between HL and the ionic structures, as well as the small reduced-matrix element (in our experience, this will be small whenever the AOs overlap is very strong as in H2).

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