Quantum-chemical study on adenine nitrosonium complexes

被引：4

作者：

Andreev, R. V. ^{[1
]}

Borodkin, G. I. ^{[1
]}

Shubin, V. G. ^{[1
]}

机构：

[1] Russian Acad Sci, Siberian Div, Vorozhtsov Novosibirsk Inst Organ Chem, Novosibirsk 630090, Russia

来源：

RUSSIAN JOURNAL OF ORGANIC CHEMISTRY | 2012年 / 48卷 / 10期

基金：

俄罗斯基础研究基金会;

关键词：

CORRELATED AB-INITIO; NUCLEIC-ACID BASES; GAS-PHASE; MICROHYDRATED ENVIRONMENT; ELECTRONIC STATES; AQUEOUS-SOLUTION; CROSS-LINKING; NITRIC-OXIDE; TAUTOMERS; DNA;

D O I：

10.1134/S1070428012100144

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

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.

引用

页码：1337 / 1344

页数：8

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