Abstract: The affinities of a series of azines for nitrosonium ion (A(NO+)) were calculated by quantum-chemical methods, AMI and ab initio. The A(NO+) values were found to increase as the number of nitrogen atoms in the ring decreases and the donor power of substituents increases; ring fusion also increases ANO+. The best agreement between the calculated and experimental A(NO+) values was attained with the use of AM I calculations and ab initio methods with split polarization or diffuse functions. Substituted pyridines showed linear correlations between the calculated A(NO+) values and substituent constants sigma or sigma(+) or overall charges on the NO group in the complex. Linear cot-relations were also found between the calculated A(NO+) values of azines and their experimental proton affinities.

Cite: Andreev R.V. , Borodkin G.I. , Shubin V.G.
Quantum-chemical study of nitrosonium complexes derived from nitrogen-containing heterocycles
Russian Journal of Organic Chemistry. 2006. V.42. N10. P.1551-1562. DOI: 10.1134/S1070428006100265 WOS Scopus РИНЦ

ArticleLinkType.TRANSLATED_TO_ORIGINAL: Андреев Р.В. , Бородкин Г.И. , Шубин В.Г.
Квантово-хймическое изучение нитрозониевых комплексов ьn-гетероароматических соединений
Журнал органической химии (RUSS J ORG CHEM+). 2006. Т.42. №10. С.1562-1574. РИНЦ

Dates:

Published print:

Oct 1, 2006

Identifiers:

Web of science	WOS:000242337200026
Scopus	2-s2.0-33750978113
Elibrary	13530757
OpenAlex	W2061491013

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