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.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2002年第4期441-444,共4页
Computers and Applied Chemistry
关键词
团族
醋酸
水
氢键
相互作用能
结构
acetic acid
water
hydrogen bond
interaction energy
