鸟嘌呤…NO+复合物结构与性质的理论研究在UB3LYP/6-311+G(d, p)水平上对鸟嘌呤…NO+复合物进行了理论计算，发现了8种能量极小的复合物。其结合方式是NO+中的N或O与鸟嘌呤的N-H键形成氢键，最稳定的复合物的结合能为-9.24kJ/mol。NO+的N与鸟嘌呤的结合具有更强的优势，N结合的复合物中N-O键的键长缩短，而O结合的复合物中N-O键长伸长，同时，对复合物的振动分析发现，在鸟嘌呤中所有与NO+结合的N-H键的伸缩振动频率下降，与N结合的复合物中NO+的伸缩振动频率发生蓝移，而与O结合的复合物中NO+的伸缩振动频率发生红移。
关键词；密度泛函理论 氢键 鸟嘌呤 亚硝酰离子
Theoretical Study on Structure and Properties of the Complexes between Guanine and NO+
Abstract：The calculations about the interaction between guanine and nitrogen monoxide have been made and eight isomers with minimum energies have been found by use of the density functional theory in the level of UB3LYP/6-311+G(d,p). Both N and O can combine with N-H bonds of guanine and then hydrogen bonds between them are formed. The nitrogen atom of NO+ has a privilege to bind with guanine, which makes nitrogen combined complexes have larger population in experiment. The length of NO+ bond diminished in N combined complexes and it lengthened in O combined complexes. Still, the frequencies of NO+ in the former suffered blue shifts but did red shifts in the latter.
Key words: density functional theory H-bonds guanine Nitrosyl ion
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