Abstract: Nitrosonium complexes of 1-methylthymine and 9-methyladenine, as well as of their complementary pair, have been studied at the RI-MP2/L1 level of theory. The addition of nitrosonium ion to molecules of these compounds or their H-bonded pair gives a set of nitrosonium complexes of different types (1 eta-3 eta). The complex with the NO+ ion coordinated to N-3 of the adenine moiety corresponds to the global minimum on the potential energy surface. The gain in energy in the interaction of nitrosonium complexes of 1-methylthymine and 9-methyladenine with 9-methyladenine and 1-methylthymine, respectively, is larger than in the formation of a neutral 9-methyladenine-1-methylthymine couple. Specific structural features and dynamics of the nitrosonium complexes are discussed.

Cite: Andreev R.V. , Borodkin G.I. , Shubin V.G.
Quantum chemical study of nitrosonium complexes of the 9-methyladenine-1-methylthymine complementary pair. Structure and dynamics
Russian Journal of Organic Chemistry. 2015. V.51. N7. P.1008-1015. DOI: 10.1134/S1070428015070192 WOS Scopus РИНЦ

ArticleLinkType.TRANSLATED_TO_ORIGINAL: Андреев Р.В. , Бородкин Г.И. , Шубин В.Г.
Квантово-химическое изучение нитрозониевых комплексов комплементарной пары 9-метиладенин-1-метилтимин. строение и динамика
Журнал органической химии (RUSS J ORG CHEM+). 2015. Т.51. №7. С.1026-1033. РИНЦ

Dates:

Published print:	Jul 1, 2015
Published online:	Aug 14, 2015

Identifiers:

Web of science	WOS:000359555800019
Scopus	2-s2.0-84939445789
Elibrary	24421334
OpenAlex	W2260098388

Altmetrics: