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

Autor:	Tatyana I. Gorbunova, Yu. O. Subbotina, O. N. Chupakhin, Viktor I. Saloutin
Rok vydání:	2014
Předmět:	Biphenyl chemistry.chemical_classification Base (chemistry) chemistry.chemical_element General Chemistry chemistry.chemical_compound chemistry Nucleophile Electrophile Chlorine Nucleophilic substitution Physical chemistry Organic chemistry Reactivity (chemistry) Carbon
Zdroj:	Russian Journal of General Chemistry. 84:486-495
ISSN:	1608-3350 1070-3632
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c67cd4eebd38e9b9e8d1277f1559123f https://doi.org/10.1134/s107036321403013x Zobrazit plný text záznamu Plný text ve formátu PDF