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2,6-二巯基嘌呤与金属离子Li+,Na+,K+,Be2+,Mg2+,Ca2+相互作用的理论研究

发表时间:2009-04-15  浏览量:1684  下载量:607
全部作者: 邢立娟,王海军
作者单位: 江南大学化学与材料工程学院
摘 要: 采用B3LYP/6-311++G(d, p)方法研究了2,6-二巯基嘌呤(DTP)与金属阳离子(Li+,Na+,K+,Be2+,Mg2+,Ca2+)的相互作用机制。对于这些体系,分别得到对应能量最低点的稳定结构。对其分别进行构型、能量、频率及分子中的原子(atom in molecule, AIM)分析,结果表明:所研究的金属阳离子会与DTP形成复合物,一价金属阳离子与DTP的N3和S2位发生积极反应,而二价金属阳离子则与DTP的N7和S6位反应,两反应均在气相中进行。一般的,一价金属阳离子在水中与DTP的反应情形与在气相中的相似,但二价金属阳离子在水中的产物更为稳定。因此,许多复合物被发现存在于水中。且发现一价阳离子对不同NH和CS伸缩振动频率影响不大,而二价阳离子会产生很大的影响,这些均是相对于在2,6-二巯基嘌呤中而言的。
关 键 词: 计算化学;2,6-二巯基嘌呤;金属阳离子;基组迭加误差;分中分析
Title: Theoretical study of interaction of 2, 6-dithiopurine with Li+, Na+, K+, Be2+, Mg2+ and Ca2+ metal cations
Author: XING Lijuan, WANG Haijun
Organization: School of Chemical and Material Engineering, Jiangnan University
Abstract: The structures of metal-DTP complexes containing some of the first and second group metal cations (Li+, Na+, K+, Be2+, Mg2+ and Ca2+) were determined by the density functional method using the B3LYP functional and the 6-311++G(d, p) basis set. The data support the experimental findings that the studied metal cations will form bicoordination complexes with 2, 6-dithiopurine(DTP). The energetically favored interaction sites for monovalent metal cations were found to be the N3 and S2 positions of the DTP, while divalent metal cations interacted through the N7 and S6 sites of DTP in the gas phase. Generally, the nature of interaction of monovalent metal cations with DTP in the water solution was found to be similar to that in the gas phase. However, divalent metal cutions containing complexes were found to be stabilized significantly in the water solution. Consequently, several complexes were found to be present in the water solution. The monovalent cations were found to have an insignificant effect on different NH and CS stretching vibrational frequencies while divalent cations produced a significant shift as compared to that in the 2, 6-dithiopurine.
Key words: computational chemistry;2, 6-dithiopurine; metal cations; basis set superposition error; AIM analysis
发表期数: 2009年4月第7期
引用格式: 邢立娟,王海军. 2,6-二巯基嘌呤与金属离子Li+,Na+,K+,Be2+,Mg2+,Ca2+相互作用的理论研究[J]. 中国科技论文在线精品论文,2009,2(7):761-767.
 
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