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| 胞嘧啶…NO复合物结构与性质的理论研究 | |
| 引用本文： | 张士国,刘明,李红,杨频. 胞嘧啶…NO复合物结构与性质的理论研究[J]. 化学学报, 2007, 65(20): 2266-2272 |
| 作者姓名： | 张士国 刘明 李红 杨频 |
| 作者单位： | 滨州学院化学与化工系材料化学研究所,滨州,256603;山西大学分子科学研究所化学生物学与分子工程教育部重点实验室,太原,030006;滨州学院化学与化工系材料化学研究所,滨州,256603;山西大学分子科学研究所化学生物学与分子工程教育部重点实验室,太原,030006 |
| 摘 要： | 用密度泛函理论在BL3YP/6-311＋G*基组水平上对胞嘧啶…NO复合物体系进行了理论计算, 发现了6个能量极小的复合物. 其结合方式是NO的N或O原子与胞嘧啶的N—H键形成氢键, 最稳定的复合物的结合能为－9.65 kJ/mol. NO的N原子与胞嘧啶的结合具有更强的优势, N结合的复合物中NO的键长缩短, 而O结合的复合物中NO键长伸长. 同时, 对复合物的振动分析发现, 在胞嘧啶中所有的与NO结合的N—H键的伸缩频率下降, 而所有氨基的面内弯曲振动频率是增加的. |
| 关 键 词： | 密度泛函理论 MP2 分子间复合物 胞嘧啶 一氧化氮 |
| 收稿时间： | 2006-10-20 |
| 修稿时间： | 2006-10-20 |
A Theoretical Study on Structure and Properties of the Complexes between Cytosine and NO |
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| ZHANG,Shi-Guo,LIU,Ming,LI,Hong,YANG,Pin. A Theoretical Study on Structure and Properties of the Complexes between Cytosine and NO[J]. Acta Chimica Sinica, 2007, 65(20): 2266-2272 | |
| Authors: | ZHANG Shi-Guo LIU Ming LI Hong YANG Pin |
| Affiliation: | a Institute of Material Chemistry, Department of Chemistry and Chemical Engineering, Binzhou University, Binzhou 256603;b Key Laboratory of Chemical Biology and Molecular Engineering of Ministry of Education, Institute of Molecular Science, Shanxi University, Taiyuan 030006 |
| Abstract: | The calculations about the interaction between and six isomers with minimum energies have been found. cytosine and nitrogen monoxide have been made Both N and O can combine with N--H bonds of cytosine and then hydrogen bonds between them are formed. The nitrogen atom of NO has a privilege to bind with cytosine, 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. |
| Keywords: | density functional theory MP2 intermolecular complex cytosine nitrogen monoxide |
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