Descriptors as probes for inter-molecular interactions and external perturbation

TitleDescriptors as probes for inter-molecular interactions and external perturbation
Publication TypeBook Chapter
Year of Publication2012
AuthorsPal, S
EditorPutz, MV, Mingos, DMP
Book TitleApplications of Density Functional Theory to Chemical Reactivity
Series TitleStructure and Bonding
City233 Spring Street, New York, NY 10013, United States
ISBN Number978-3-642-32753-7; 978-3-642-32752-0
KeywordsConceptual density functional theory, Electric field effect, Global reactivity descriptors, HSAB, Local HSAB, Local reactivity descriptors

In this article, different reactivity descriptors have been reviewed. Conceptual density functional theory is an important area where a lot of interesting developments in terms of descriptors and molecule interactions have taken place in recent years. This review will highlight our own work on such development of descriptors and their applications to characterise stability and reactivity in molecule systems.

Divison category: 
Physical and Materials Chemistry