7. An Understanding of the Origin of Chemical Reactivity from a Conceptual DFT Approach

  1. N. Sukumar2,3
  1. Arindam Chakraborty,
  2. Soma Duley,
  3. Santanab Giri and
  4. Pratim Kumar Chattaraj

Published Online: 24 SEP 2012

DOI: 10.1002/9781118431740.ch7

A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences

A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences

How to Cite

Chakraborty, A., Duley, S., Giri, S. and Chattaraj, P. K. (2012) An Understanding of the Origin of Chemical Reactivity from a Conceptual DFT Approach, in A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences (ed N. Sukumar), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9781118431740.ch7

Editor Information

  1. 2

    Department of Chemistry, Shiv Nadar University, India

  2. 3

    Rensselaer Exploratory Center for Cheminformatics Research, Troy, NY, USA

Author Information

  1. Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur, India

Publication History

  1. Published Online: 24 SEP 2012
  2. Published Print: 26 OCT 2012

ISBN Information

Print ISBN: 9780470769003

Online ISBN: 9781118431740

SEARCH

Keywords:

  • conceptual DFT approach, and understanding chemical reactivity;
  • CDFT for ground-state properties of molecules;
  • CDFT-based global/local descriptors in reaction mechanism;
  • reactivity on molecules, electrophilicity, HSAB, MPP, MEP, MMP;
  • conceptual DFT, in realistic understanding of structure, bonding, stability

Summary

This chapter contains sections titled:

  • Introduction

  • Reactivity Descriptors

  • Molecular Electronic Structure Principles

  • Conceptual DFT as a Useful Tool Towards Analyzing Chemical Reactivity

  • Concluding Remarks

  • Acknowledgments

  • References