Studies on Bonding, Reactivity, Aromaticity and Toxicity: A Conceptual Density Functional Theory (DFT) Approach

Roy, Debesh Ranjan

ISBN 10: 3846587788 / ISBN 13: 9783846587782

Published by LAP LAMBERT Academic Publishing, 2012

About this Item

Like New.

Seller Inventory # ERICA75838465877885

Bibliographic Details

• Title: Studies on Bonding, Reactivity, Aromaticity and Toxicity: A Conceptual Density Functional Theory (DFT) Approach
• Publisher: LAP LAMBERT Academic Publishing
• Publication Date: 2012
• Language: English
• ISBN 10: 3846587788
• ISBN 13: 9783846587782
• Binding: Paperback
• Condition: Like New
• Book Type: book

About this title

Synopsis

The book presents a detail study on searching of potential metal cluster motifs, e.g., aluminum, beryllium clusters and their various complex compounds, useful for designing novel nanostructures. The efficacy of such cluster units to be used as possible lead components of molecular electronic devices is also investigated in detail employing a newly proposed reactivity descriptor, viz., nucleo(electro)philic excess. The behavior of DFT based local and global reactivity descriptors around the transition state of various thermochemical reactions are studied in detail. The potential of quantum chemical reactivity descriptors in explaining biological activity of various sex hormones, e.g., testosterone, estrogen etc. and toxicity of a series of aliphatic and aromatic compounds including Polyaromatic hydrocarbons (PAHs) are explored in detail.

About the Author

Dr. Roy obtained his Ph.D. (2008) from IIT Kharagpur, India and did his postdoctoral in VCU, USA. He is currently a Lecturer of Physics at S.V. NIT, Surat, India. Dr. Roy’s primary research interest includes developing novel nanomaterials under density functional framework. He has published more than 40 research publications cited over 700 times.