Theory of Chemical Reactivity Book

Preface ix

Editor xi

Contributors xiii

Chapter 1 How I Came about Working in Conceptual DFT Robert G. Parr 1

Chapter 2 Chemical Reactivity Concepts in Density Functional Theory Jose L. Gazquez 7

Chapter 3 Quantum Chemistry of Bonding and Interactions P. Kolandaivel P. Venuvanalingam G. Narahari Sastry 23

Chapter 4 Concepts in Electron Density B. M. Deb 39

Chapter 5 Atoms and Molecules: A Momentum Space Perspective Shridhar R. Gadre P. Balanarayan 55

Chapter 6 Time-Dependent Density Functional Theory of Many-Electron Systems Swapan K. Ghosh 71

Chapter 7 Exchange-Correlation Potential of Kohn-Sham Theory: A Physical Perspective Manoj K. Harbola 83

Chapter 8 Time-Dependent Density Functional Theory from a Bohmian Perspective Angel S. Sanz Xavier Gimenez Josep Maria Bofill Salvador Miret-Artes 105

Chapter 9 Time-Independent Theories for a Single Excited State Á. Nagy M. Levy Paul W. Ayers 121

Chapter 10 Spin-Polarized Density Functional Theory: Chemical Reactvity Rubicelia Vargas Marcelo Galvan 137

Chapter 11 Hardness of Closed Systems Ralph G. Pearson 155

Chapter 12 Fukui Function and Local Softness as Reactivity Descriptors Asit K. Chandra Minh Tho Nguyen 163

Chapter 13 Electrophilicity Shubin Liu 179

Chapter 14 Application of Density Functional Theory in Organometallic Complexes: A Case Study of Cp2M Fragment (M=Ti, Zr) in C-C Coupling and Decoupling Reactions Susmita De Eluvathingal D. Jemmis 193

Chapter 15 Atoms in Molecules and Population Analysis Patrick Bultinck Paul Popelier 215

Chapter 16 Molecular Quantum Similarity Patrick Bultinck Sofie Van Damme Ramon Carbo-Dorca 229

Chapter 17 The Electrostatic Potential as a Guide toMolecular Interactive Behavior Peter Politzer Jane S. Murray 243

Chapter 18 Fukui Function Paul W. Ayers Weitao Yang Libero J. Bartolotti 255

Chapter 19 Shape Function Paul W. Ayers Andres Cedillo 269

Chapter 20 An Introduction to the Electron Localization Function P. Fuentealba D. Guerra A. Savin 281

Chapter 21 Reaction Force: A Rigorously Defined Approach to Analyzing Chemical and Physical Processes Alejandro Toro-Labbe Soledad Gutierrez-Oliva Peter Politzer Jane S. Murray 293

Chapter 22 Characterization of Changes in Chemical Reactions by Bond Order and Valence Indices Gyogry Lendvay 303

Chapter 23 Variation of Local Reactivity during Molecular Vibrations, International Rotations, and Chemical Reactions S. Giri D. R. Roy P. K. Chattaraj 323

Chapter 24 Reactivity and Polarizability Responses Patrick Senet 331

Chapter 25 External Field Effects and Chemical Reactivity Rahul Kar Sourav Pal 363

Chapter 26 Solvent Effect and Chemical Reactivity V. Subramanian 379

Chapter 27 Conceptual Density Functional Theory: Toward an Alternative Understanding of Noncovalent Interactions Paul Geerlings 395

Chapter 28 Aromaticity and Chemical Reactivity Eduard Matito Jordi Poater Miquel Solà Paul von Ragué Schleyer 419

Chapter 29 Multifold Aromaticity, Multifold Antiaromaticity, and Conflicting Aromaticity: Implications for Stability and Reactivity of Clusters Dmirty Yu. Zubarev Alina P. Sergeeva Alexander I. Boldyrev 439

Chapter 30 Probing the Coupling between Electronic and Geometric Structures of Open and Closed Molecular Systems Roman F. Nalewajski 453

Chapter 31 Predicting Chemical Reactivity and Bioactivity of Molecules from Structure Subhash C. Basak Denise Mills Ramanathan Natarajan Brian D. Gute 479

Chapter 32 Chemical Reactivity: Industrial Application Abhijit Chatterjee 503

Chapter 33 Electronic Structure of Confined Atoms Jorge Garza Rubicelia Vargas K. D. Sen 521

Chapter 34 Computation of Reactivity Indices: Integer Discontinuity and Temporary Anions Frank De Proft David J. Tozer 539

Index 563