Quantum-chemical study on adenine nitrosonium complexes

被引：0
|
作者：
R. V. Andreev
G. I. Borodkin
V. G. Shubin
机构：
[1] Russian Academy of Sciences,Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Division
来源：
Russian Journal of Organic Chemistry | 2012年 / 48卷
关键词：
Adenine; Potential Energy Surface; Nitrosonium; Nitroso Group; Endocyclic Nitrogen Atom;
D O I：
暂无
中图分类号：
学科分类号：
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 (1η–3η). n-Complexes involving NO+ coordination to nitrogen atoms are more energetically favorable than π-complexes. The global minimum on the potential energy surface is occupied by the complex of 7H-adenine tautomer with nitrosonium ion coordinated at the N3 atom.
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页码：1337 / 1344
页数：7
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