By Pratim Kumar Chattaraj

Comprising the contributions of sixty-five eminent scientists from 13 varied international locations, this ebook introduces a number of elements of density sensible idea (DFT) and their connections to chemical reactivity thought. The textual content examines bonding, interactions, reactivity, dynamics, toxicity, and aromaticity in addition to primary features of DFT. numerous chapters supply a evaluate of the major worldwide and native reactivity descriptors and their adaptations below varied perturbations. whereas this quantity is designed for readers with very little previous wisdom of the topic, the breadth of the ebook and the services of the authors make sure that even skilled scientists will enjoy the details in those pages.

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Abiram, N. Santhanamoorthi, P. Deepa, and G. Gayatri for their technical support and help in the preparation of the manuscript. 2009 10:53am Compositor Name: VAmoudavally 36 Chemical Reactivity Theory: A Density Functional View REFERENCES 1. Lewis, G. N. 1916. The atom and the molecule. J. Am. Chem. Soc. 38: 762. 2. Pauling, L. 1960. The Nature of the Chemical Bond, 3rd ed. Cornell University Press, Ithaca, NY. 3. Malrieu, J. , Calzad, C. , and Angeli, C. 2007. Bond electron pair: Its relevance and analysis from the quantum chemistry point of view.

Phys. 9: 5291–5303. 17. Alabugin, I. V. and Manoharan, M. 2007. Rehybridization as a general mechanism for maximizing chemical and supramolecular bonding and a driving force for chemical reactions. J. Comp. Chem. 28: 373–390. 18. Desiraju, G. R. and Steiner, T. 1999. The Weak Hydrogen Bond In Structural Chemistry and Biology. Oxford University Press, Oxford. 19. Grabowski, S. 2006. Hydrogen Bonding—New Insights. Springer, Berlin. 20. Hobza, P. and Zahradnik, R. 1980. Weak Intermolecular Interactions in Chemistry and Biology.

These general expressions require basically the knowledge of the total energy and the electronic density of the reference system and its corresponding cation and anion. Consequently, one can make use of any molecular electronic structure method to calculate these quantities, from which one can determine the DFT reactivity criteria. However, it is important to analyze these quantities through an orbital language in order to establish their relationship with orbital concepts. Thus, let us consider first the KS approach [34] in which the spin–orbitals ci(r) are self-consistent solutions of the equations !

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