| 醋酸-水团簇中氢键作用的初步研究 |
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| 引用本文： | 张勇,王庆,洪熙,缪强,仲军实,张志炳. 醋酸-水团簇中氢键作用的初步研究[J]. 计算机与应用化学, 2002, 19(4): 441-444 |
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| 作者姓名： | 张勇 王庆 洪熙 缪强 仲军实 张志炳 |
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| 作者单位： | 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 |
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| 摘 要： | 介绍Gaussian94对nCH3COOH-H2O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。
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| 关 键 词： | 团族 醋酸 水 氢键 相互作用能 结构 |
| 文章编号： | 1001-4160(2002)04-441-444 |
| 修稿时间： | 2001-07-10 |
Ab Initio Study on Hydrogen Bonding Networks in Acetic Acid-Water Clusters |
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| ZHANG Yong,WANG Qing,HONG Xi,MIAO Qiang,ZHONG Jun-shi,ZHANG Zhi-bing. Ab Initio Study on Hydrogen Bonding Networks in Acetic Acid-Water Clusters[J]. Computers and Applied Chemistry, 2002, 19(4): 441-444 |
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| Authors: | ZHANG Yong WANG Qing HONG Xi MIAO Qiang ZHONG Jun-shi ZHANG Zhi-bing |
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| Abstract: | 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. |
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| Keywords: | acetic acid water hydrogen bond interaction energy |
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