Polychlorinated biphenyls: correlation between experimental data and quantum-chemical simulation

In order to comprehend the data on reactivity of polychlorinated biphenyls of the Sovol mixture in nucleophilic substitution reactions we have performed quantum-chemical simulation using the RB3LYP\6-31G(d) gas phase approximation. Using the “Atoms-in-Molecules” approach, we have computed charges on...

Full description

Saved in:
Bibliographic Details
Published in:Russian journal of general chemistry 2014-03, Vol.84 (3), p.486-495
Main Authors: Gorbunova, T. I., Subbotina, Yu. O., Saloutin, V. I., Chupakhin, O. N.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:In order to comprehend the data on reactivity of polychlorinated biphenyls of the Sovol mixture in nucleophilic substitution reactions we have performed quantum-chemical simulation using the RB3LYP\6-31G(d) gas phase approximation. Using the “Atoms-in-Molecules” approach, we have computed charges on the biphenyl carbon atoms adjacent to chlorine; furthermore, absolute chemical hardness and global electrophilicity index have been determined for the studied chlorobiphenyls. The calculated descriptors have been correlated with experimentally determined reactivity of the biphenyls in the hard acid-hard base nucleophilic reactions. The higher reactivity of more chlorinated substrates has been confirmed.
ISSN:1070-3632
1608-3350
DOI:10.1134/S107036321403013X