四唑与水二聚体分子间氢键的相互作用  

Hydrogen Bonding Interaction between Tetrazole and Water Dimmers

作　　者：卢金凤[1] 吴义芳[1] 郁章玉[1] 林宪杰[1] 孟庆亮[1] 

机构地区：[1]菏泽学院化学与化工系,山东菏泽274015

出　　处：《广州化工》2010年第10期79-83,130,共6页GuangZhou Chemical Industry

基　　金：山东省自然科学基金(ZR2009BM003);菏泽学院博士基金(200701)

摘　　要：对四唑单体N4CH2、H2O和二聚体N4CH2-H2O在气相中的构型,分别在GGA,BLYP/DNP理论水平上进行全优化,得到四唑与水的二聚体优化几何构型有11种。计算了从单体形成二聚体过程中的氢键相互作用能。基于统计热力学,求得温度200.00K^900.00K范围从单体形成二聚体的热力学性质变化。The conformers of tetrazole monomers,water and all their possible stable dimmers in gas phase were fully optimized at GGA,BLYP/DNP theory level.There were eleven tetrazole monomer-water dimmers.Hydrogen bonding interaction energies were calculated.Based on the statistical thermodynamic method,the changes of the standard thermodynamic functions from the monomers to dimmers with the temperature between 200.00K and 900.00K were obtained.

关 键 词：四唑 氢键 热力学性质 

分 类 号：O753.2[理学—晶体学]