安庆师范学院学报（自然科学版）2016，Vol.22Issue(2)：96-99,4.DOI:10.13757/j.cnki.cn34-1150/n.2016.02.023
环己醇和甲基环己基碳酸酯二元混合体系中分子间相互作用的理论研究
Studies on the Interactions of the Mixture of Cyclohexanol and Cyclohexyl Methyl Carbonate
摘要
Abstract
The Interactions of the Mixture of Cyclohexanol ( CH ) and Cyclohexyl methyl carbonate ( CMC ) was studied through the method of density functional theory ( DFT) .The hydrogen-bonding structures and properties of the hydrogen-bonding complexes were investigated theoretically by using ωB97X-D /6-311++G(d, p) method,and two stable hydrogen-bonding asso-ciations were obtained by geometry optimization and interaction energy analysis .The computational results showed that there is no more difference of the strength of H-bond interaction between the two associations ( I and II) , and this is consistent with the exper-imental.关键词
环己醇/甲基环己基碳酸酯/分子间相互作用/分离Key words
cyclohexanol/cyclohexyl methyl carbonate/interactions/purification/density functional theory分类
通用工业技术引用本文复制引用
冯依玲,陈太杰,黄荣谊,徐衡,朱昌海..环己醇和甲基环己基碳酸酯二元混合体系中分子间相互作用的理论研究[J].安庆师范学院学报（自然科学版）,2016,22(2):96-99,4.基金项目
安庆师范学院青年基金项目（KJ201408）和安徽省教育厅自然科学研究项目（AQKJ2014B002）。 （）
