Chemical Reactivity Theory: A Density Functional View

ISBN-13: 9781420065435 / Angielski / Twarda / 2009 / 616 str.

Pratim Kumar Chattaraj

Opis

Comprising the contributions of sixty-five eminent scientists from thirteen different countries, this book introduces various aspects of density functional theory (DFT) and their connections to chemical reactivity theory. The text examines bonding, interactions, reactivity, dynamics, toxicity, and aromaticity as well as fundamental aspects of DFT. Several chapters provide a review of the key global and local reactivity descriptors and their variations under different perturbations. While this volume is designed for readers with little or no prior knowledge of the subject, the breadth of the book and the expertise of the authors ensure that even experienced scientists will benefit from the information in these pages.

Recenzje

…it will be a useful addition to the libraries of both experimental and theoretical practitioners of DFT methods.
—John C. Hackett, Virginia Commonwealth University, Journal of the American Chemical Society, Vol. 132 Issue 21-24, 2010

Spis treści

How I Came about Working on Conceptual DFT, R.G. Parr Chemical Reactivity Concepts in Density Functional Theory, J.L. Gazquez Quantum Chemistry of Bonding and Interactions, P. Kolandaivel, P. Venuvanalingam, and G.N. Sastry Concepts in Electron Density, B.M. Deb Atoms and Molecules: A Momentum Space Perspective, S.R. Gadre and P. Balanarayan Time-Dependent Density Functional Theory of Many-Electron Systems, S.K. Ghosh Exchange-Correlation Potential of Kohn-Sham Theory; A Physical Perspective, M.K. Harbola Time-Dependent Density Functional Theory from a Bohmian Perspective, A.S. Sanz, X. Gimenez, J.M. Bofill, and S. Miret-Artes Time-Independent Theories for a Single Excited State, A. Nagy, M. Levy, and P. Ayers Spin-Polarized Density Functional Theory: Chemical Reactivity, R. Vargas and  M. Galvan The Hardness of Closed Systems, R.G. Pearson Fukui Function and Local Softness as Reactivity Descriptors, A.K. Chandra and M.T. Nguyen Electrophilicity, S. Liu Application of Density Functional Theory (DFT) in Organometallic Complexes: A Case Study of Cp2M Fragment (M = Ti, Zr) in C-C Coupling and Decoupling Reactions, S. De and E.D. Jemmis Atoms in Molecules and Population Analysis, P. Bultinck and P. Popelier Molecular Quantum Similarity, P. Bultinck, S. Van Damme, and R. Carbo-Dorca The Electrostatic Potential as a Guide to Molecular Interactive Behavior, P. Politzer and J.S. Murray The Fukui Function, P. Ayers, W. Yang, and L.J. Bartolotti The Shape Function, P. Ayers and A. Cedillo An Introduction to the Electron Localization Function, ELF, P. Fuentealba, D. Guerra, and A. Savin The Reaction Force: A Rigorously- Defined Approach to Analyse Chemical and Physical Process, A. Toro-Labbe, S. Gutiérrez-Oliva, P. Politzer, and J.S. Murray Characterization of Changes in Chemical Reactions by Bond Order and Valence Indices, G. Lendvay Variation in Local Reactivity During Molecular Vibrations, Internal Rotations and Chemical Reactions, S. Giri, D.R. Roy, and P.K. Chattaraj Reactivity and Polarisability Responses, P. Senet External Field Effects and Chemical Reactivity, R. Kar and S. Pal Solvent Effects and Chemical Reactivity, V. Subramanian Conceptual Density Functional Theory, Towards an Alternative Understanding of Non-Covalent Interactions, P. Geerlings Aromaticity and Chemical Reactivity, E. Matito, J. Poater, M. Sola, and P.V.R. Schleyer Multifold Aromaticity, Multifold Antiaromaticity and Conflicting Aromaticity Implications for Stability and Reactivity of Clusters, D.Y. Zubarev, A P. Sergeeva, and A.I. Boldyrev Probing the Coupling between Electronic and Geometric Structures of Open and Closed Molecular Systems, R.F. Nalewajski Predicting Chemical Reactivity and Bioactivity of Molecules from Structure, S.C. Basak, D. Mills, R. Natarajan, and B.D. Gute Chemical Reactivity: Industrial Application, A. Chatterjee Electronic Structure of Confined Atoms, J. Garza, R. Vargas, and K.D. Sen Computation of Reactivity Indices: The Integer Discontinuity and Temporary Anions, F. De Proft, and D.J. Tozer

O autorze

Pratim Kumar Chattaraj