Quantum-chemical study on adenine nitrosonium complexes

Quantum-chemical study on adenine nitrosonium complexes Full article

Journal

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

Output data

Year: 2012, Volume: 48, Number: 10, Pages: 1337-1344 Pages count : 8 DOI: 10.1134/S1070428012100144

Authors

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

Affiliations

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

Adenine complexes with nitrosonium ion have been studied by the RI-MP2/L1 quantum-chemical method. Addition of nitrosonium ion to adenine tautomers produces a set of nitrosonium complexes of different types (1 eta-3 eta). n-Complexes involving NO+ coordination to nitrogen atoms are more energetically favorable than pi-complexes. The global minimum on the potential energy surface is occupied by the complex of 7H-adenine tautomer with nitrosonium ion coordinated at the N-3 atom.

Andreev R.V. , Borodkin G.I. , Shubin V.G.
Quantum-chemical study on adenine nitrosonium complexes
Russian Journal of Organic Chemistry. 2012. V.48. N10. P.1337-1344. DOI: 10.1134/S1070428012100144 WOS Scopus РИНЦ

Андреев Р.В. , Бородкин Г.И. , Шубин В.Г.
Квантово-химическое изучение нитрозониевых комплексов аденина
Журнал органической химии (RUSS J ORG CHEM+). 2012. Т.48. №10. С.1342-1349. РИНЦ

Published print:	Oct 1, 2012
Published online:	Nov 7, 2012

Web of science	WOS:000310813000014
Scopus	2-s2.0-84870490494
Elibrary	20495241
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