文献类型：期刊文献

中文题名：邻苯二甲酰亚胺分子环间作用能研究

英文题名：Research on the interaction energy of phthalimide molecule rings

作者：展义臻[1,2];赵雪[3];王炜[1]

机构：[1]东华大学化学化工与生物工程学院;[2]杭州新生印染有限公司;[3]绍兴文理学院纺织服装学院

年份：2016

卷号：38

期号：9

起止页码：11

中文期刊名：染整技术

外文期刊名：Textile Dyeing and Finishing Journal

收录：北大核心2014、北大核心

语种：中文

中文关键词：邻苯二甲酰亚胺;作用能;密度泛函理论;结构优化;平面性

外文关键词：phthalimide; interaction energy; density functional theory; structural optimization; planarity

中文摘要：建立了苯-苯、邻苯二甲酰亚胺-苯及邻苯二甲酰亚胺环间作用力模型,利用密度泛函理论中的ωB97XD函数,6-311G(d,p)基组进行了分子优化及环间作用能研究。结果表明,邻苯二甲酰亚胺结构有较好的共平面性。随着环间距离增加,苯-苯、邻苯二甲酰亚胺-苯与邻苯二甲酰亚胺环间体系能量皆先降低后升高,约在3.5?时体系能量最低。静电力对邻苯二甲酰亚胺-苯及邻苯二甲酰亚胺环间作用能影响较大。取代基的引入改变了体系的色散力,降低了体系的能量。优化后邻苯二甲酰亚胺-邻苯二甲酰亚胺、邻苯二甲酰亚胺-苯和苯-苯的作用能分别为-47.78 k J/mol、-34.66 k J/mol和-17.59 k J/mol。

外文摘要：The interaction models of benzene-benzene, phthalimide-benzene and phthalimide-phthalimide rings were established, followed by molecular optimization and the interaction energy research with density functional theory ωB97XD and 6-311G （d,p） basis set. The results showed that phthalimide molecular presented preferable coplanarity. System energy of benzene-benzene, phthalimide-benzene and phthalimide-phthalimide rings decreased firstly and then increased with the increasement of the distance between the rings. The minimum energy appeared at the distance of about 3.5A. Electrostatic force showed a significant impact on the interaction energy of phthalimide-benzene and phthalimide-phthalimide rings. The introduction of substituent groups mainly changed the dispersion force, resulting in the decrease of the system energy. The optimization interaction energy of phthalimide-phthalimide, phthalimide-benzene and benzene- benzene were -47.78 kJ/mol, -34.66 k J/tool and -17.59 kJ/mol, respectively.