醋酸-水团簇中氢键作用的初步研究  

Ab Initio Study on Hydrogen Bonding Networks in Acetic Acid-Water Clusters

作　　者：张勇[1] 王庆[1] 洪熙 缪强[1] 仲军实 张志炳[1] 

机构地区：[1]南京大学化学化工学院化工系,江苏南京210093 [2]仪征化纤有限公司,江苏南京211900

出　　处：《计算机与应用化学》2002年第4期441-444,共4页Computers and Applied Chemistry

摘　　要：介绍Gaussian94对nCH_3COOH-H_2O团簇体系进行的研究。对若干构型在6-31g和6-31+g(d,p)基组下进行了结构优化和相互作用能计算,并对氢键成键情况作了初步探讨。Cluster structures of nCH;COOH-H2O have been studied at ab initio level. Interaction energies were calculated at MP2/6 -31 + g (d, p) and MP2/6 - 31g. The results show that the oxygen in water tends to hydrogen bonding in tetrahedron gemetry in nCH3COOH-H2O clusters. The plane ring is a favorable structure if - OH in COOH participates in hydrogen bonding networks. Interaction energy will be sensitively affected by its steric structure. Generally, the acetyl oxygen is a better hydrogen acceptor than the hydroxy oxygen. While carboxylic hydrogen is a better hydrogen donor than that related to alkyl.

关 键 词：团族 醋酸 水 氢键 相互作用能 结构 

分 类 号：O623.611[理学—有机化学] O641.3[理学—化学]