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

Roy, Debesh Ranjan

ISBN 10: 3846587788 / ISBN 13: 9783846587782

Verlag: LAP LAMBERT Academic Publishing, 2012

Beschreibung

Like New. Bestandsnummer des Verkäufers ERICA75838465877885

Bibliografische Details

Titel: Studies on Bonding, Reactivity, Aromaticity ...

Verlag: LAP LAMBERT Academic Publishing

Erscheinungsdatum: 2012

Einband: Paperback

Zustand: Like New

Art des Buches: book

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Inhaltsangabe:

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.