Polychlorinated biphenyls: correlation between experimental data and quantum-chemical simulation / Gorbunova T. I.,Subbotina Yu O.,Saloutin V. I.,Chupakhin O. N. // RUSSIAN JOURNAL OF GENERAL CHEMISTRY. - 2014. - V. 84, l. 3. - P. 486-495.

ISSN/EISSN:

1070-3632 / 1608-3350

Type:

Article

Abstract:

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\textbackslash{}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.

Author keywords:

REDUCTIVE DECHLORINATION; CATALYZED DECHLORINATION; GAS-CHROMATOGRAPHY; CONTAMINATED SOILS; METALLIC CALCIUM; ROOM-TEMPERATURE; PCBS; REACTIVITY; SOLVENT; IRON

DOI:

10.1134/S107036321403013X

Web of Science ID:

ISI:000334518800013

Соавторы в МНС:

Другие поля

Поле	Значение
Month	MAR
Publisher	MAIK NAUKA/INTERPERIODICA/SPRINGER
Address	233 SPRING ST, NEW YORK, NY 10013-1578 USA
Language	English
EISSN	1608-3350
Keywords-Plus	REDUCTIVE DECHLORINATION; CATALYZED DECHLORINATION; GAS-CHROMATOGRAPHY; CONTAMINATED SOILS; METALLIC CALCIUM; ROOM-TEMPERATURE; PCBS; REACTIVITY; SOLVENT; IRON
Research-Areas	Chemistry
Web-of-Science-Categories	Chemistry, Multidisciplinary
Author-Email	gorbunova@ios.uran.ru
Funding-Acknowledgement	Ural Branch of Russian Academy of Sciences {[}12-M-34-2036]; Russian Foundation for Basic Research {[}12-03-31574 mol\_a]
Funding-Text	This work was financially supported by Ural Branch of Russian Academy of Sciences (project no. 12-M-34-2036) and by Russian Foundation for Basic Research (project no. 12-03-31574 mol\_a).
Number-of-Cited-References	43
Usage-Count-Last-180-days	1
Usage-Count-Since-2013	3
Journal-ISO	Russ. J. Gen. Chem.
Doc-Delivery-Number	AF2BY