Quantum-Chemical Study on Nitrosonium Complexes of Bi- and Polycyclic Aromatic Compounds

Quantum-Chemical Study on Nitrosonium Complexes of Bi- and Polycyclic Aromatic Compounds Научная публикация

Журнал

Russian Journal of Organic Chemistry
ISSN: 1070-4280 , E-ISSN: 1608-3393

Вых. Данные

Год: 2012, Том: 48, Номер: 1, Страницы: 52-58 Страниц : 7 DOI: 10.1134/S1070428012010071

Авторы

Andreev R.V. ¹ , Borodkin G.I. ¹ , Shubin V.G. ¹

Организации

1	(Данные Web of science) Russian Acad Sci, Siberian Div, Vorozhtsov Novosibirsk Inst Organ Chem, Novosibirsk 630090, Russia

The affinities of bi- and polycyclic aromatic compounds for nitrosonium ion (A(NO+)) were calculated at the RI-MP2/L1 and DFT/PBE/3z levels of theory. Both methods gave generally similar geometric parameters of nitrosonium complexes. The formation of pincer complexes in which the NO+ ion is linked to two aromatic rings is more energetically favorable than the formation of analogous complexes through external binding of NO+ to one aromatic ring. Linear correlations were found between the calculated A(NO+) values of aromatic compounds and experimental equilibrium constants for the reactions of these compounds with nitrosonium ion in solution. Structural peculiarities of the examined nitrosonium complexes are discussed.

Andreev R.V. , Borodkin G.I. , Shubin V.G.
Quantum-Chemical Study on Nitrosonium Complexes of Bi- and Polycyclic Aromatic Compounds
Russian Journal of Organic Chemistry. 2012. V.48. N1. P.52-58. DOI: 10.1134/S1070428012010071 WOS Scopus РИНЦ

Андреев Р.В. , Бородкин Г.И. , Шубин В.Г.
Квантово-химическое изучение нитрозониевых комплексов би- и полициклических ароматических соединений
Журнал органической химии (RUSS J ORG CHEM+). 2012. Т.48. №1. С.59-64. РИНЦ

Опубликована в печати:	1 янв. 2012 г.
Опубликована online:	15 февр. 2012 г.

Web of science	WOS:000301188200007
Scopus	2-s2.0-84859582403
РИНЦ	17982337
OpenAlex	W2157803359