引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 1071次   下载 1667 本文二维码信息
码上扫一扫!
分享到: 微信 更多
Theoretical Study on the Hydrogen Bond Interaction between Adrenaline and Dimethyl Sulphoxide
Yu Zhangyu,Guo Daojun,Wang Hanqing*
Author NameAffiliationE-mail
Yu Zhangyu Lanzhou Institute of Chemical PhysicsChinese Academy of SciencesLanzhou 730000College of Chemical SciencesQufu Normal UniversityQufu 273165  
Guo Daojun College of Chemistry and Chemical EngineeringLanzhou UniversityLanzhou 730000  
Wang Hanqing* Lanzhou Institute of Chemical PhysicsChinese Academy of SciencesLanzhou 730000 whqwt@hotmail.com 
Abstract:
The hydrogen bond is one of the most important intermolecular interactions playing an important role in intermolecular recognition processes essential to most biological systems. Adrenaline is an important catecholamine neurotransmitter in the mammalian central nervous system. Dimethyl sulphoxide can carry with it drugs across membranes. The geometries of adrenaline and six stable 1 : 1 complexes formed between adrenaline and dimethyl sulphoxide were optimized by Berny method at PM3 level and thus were optimized by density functional theory(B3LYP method)at the 6-31G,6-31G*,and 6-31+G* level respectively to obtain accurate structures. Single-point energies of all optimized molecular geometries were calculated to discuss the energies and structural parameters between reactants and products. All the binding energies have been corrected by the zero point vibrational energies(ZPVE)at varied basis set levels from 6-31G to 6-31 + G*. The results indicated that stronger hydrogen-bonded complexes were formed by molecular interaction between adrenaline and dimethyl sulphoxide. The calculation results can be better used to explain some experimental phenomena.
Key words:  Adrenaline,Dimethyl sulphoxide,Density functional theory,Hydrogen bond,Structure
FundProject:
肾上腺素与二甲亚砜氢键作用的理论研究
郁章玉,郭道军,汪汉卿*
摘要:
采用PM3 半经验方法对肾上腺素和二甲亚砜与肾上腺素形成的1 : 1复合物的结构进行了几何优化.在此基础上用密度泛函理论(DFT)的B3LYP方法,分别在6-31G、6-31G*、6-31+G*基组水平上进行了精确计算,并通过单点能计算考察了它们之间在形成各种复合物前后的能量和分子结构参数变化特点. 在各基组水平上所有物种的能量均进行零点振动能(ZPVE)校正. 计算结果表明,二甲亚砜与肾上腺素能形成6 种稳定的复合物,在这些复合物中都具有较强的氢键作用. 计算结果能够解释有关实验现象.
关键词:  肾上腺素  二甲亚砜  密度泛函理论  氢键  结构
DOI:10.1088/1674-0068/17/2/149-154
分类号: