Quantum-chemical study of nitrosonium complexes of monocyclic aromatic compounds

Quantum-chemical study of nitrosonium complexes of monocyclic aromatic compounds Научная публикация

Журнал

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

Вых. Данные

Год: 2011, Том: 47, Номер: 11, Страницы: 1703-1709 Страниц : DOI: 10.1134/S107042801111008X

Авторы

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

Организации

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

With the use of Hartree-Fock and DFT methods we demonstrated that for the benzene derivatives with the substituents Me, Et, Pr, i-Pr, t-Bu, CF3, F, and Cl pi-complexes are more favorable by energy, whereas with the substituents CHO, MeCO, PhCO, CN, NO, and NO2 n-complexes are more feasible. The affi nity of aromatic compounds to the nitrosonium-cation (A(NO)+) at the formation of the pi-complexes grows with the growing donor character of the substituents in the ring and with their number. The best agreement between the calculated and experimental A(NO)+ values for benzene was obtained with the use of RI-MP2/L1 method.

Andreev R.V. , Borodkin G.I. , Shubin V.G.
Quantum-chemical study of nitrosonium complexes of monocyclic aromatic compounds
Russian Journal of Organic Chemistry. 2011. V.47. N11. P.1703-1709. DOI: 10.1134/S107042801111008X WOS Scopus РИНЦ

Андреев Р.В. , Бородкин Г.И. , Шубин В.Г.
Квантово-химическое изучение нитрозониевых комплексов моноциклических ароматических соединений
Журнал органической химии (RUSS J ORG CHEM+). 2011. Т.47. №11. С.1669-1674. РИНЦ

Опубликована в печати:	1 нояб. 2011 г.
Опубликована online:	8 дек. 2011 г.

Web of science	WOS:000297851900008
Scopus	2-s2.0-84856249792
РИНЦ	18034339
OpenAlex	W2013551062