Quantum-chemical study on cytosine nitrosonium complexes

被引：3
作者：
Andreev, R. V. [1 ]
Borodkin, G. I. [1 ]
Shubin, V. G. [1 ]
机构：
[1] Russian Acad Sci, Siberian Branch, Vorozhtsov Novosibirsk Inst Organ Chem, Novosibirsk 630090, Russia
来源：
RUSSIAN JOURNAL OF ORGANIC CHEMISTRY | 2013年 / 49卷 / 03期
基金：
俄罗斯基础研究基金会;
关键词：
RELATIVE STABILITIES; AROMATIC-COMPOUNDS; CROSS-LINKING; NITRIC-OXIDE; NITROUS-ACID; TAUTOMERS; URACIL; DNA; SPECTROSCOPY; ENERGETICS;
D O I：
10.1134/S1070428013030202
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
Cytosine complexes with nitrosonium ion were studied by the RI-MP2/L1 method. Addition of nitrosonium ion to cytosine tautomers leads to formation of a set of nitrosonium complexes with different structures (1 eta-3 eta). n-Complexes formed via NO+ coordination to the nitrogen and oxygen atoms are energetically more favorable than pi-complexes. The complex of cytosine as 4-aminopyrimidin-2(1H)-one tautomer with nitrosonium ion coordinated to the carbonyl oxygen atom occupies the global minimum on the potential energy surface. Structural features of the complexes are discussed.
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收藏
页码：432 / 438
页数：7
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