取代1-氯蒽醌中分子内卤键的电子密度拓扑分析  

Topological analysis of electron density on the intramolecular halogen bonding in the substitued 1-chlorine anthraquinone

作　　者：王莹[1] 孟令鹏[1] 郑世钧[1] 孙政[1] 李晓艳[1] 

机构地区：[1]河北师范大学化学与材料科学学院,石家庄050016

出　　处：《中国科学：化学》2012年第6期799-805,共7页SCIENTIA SINICA Chimica

基　　金：国家自然科学基金(21102033;21171047;20973053;21073051);河北省自然科学基金(B2010000371;B2011205058);河北省教育厅基金(ZD2010126)资助

摘　　要：运用量子化学密度泛函B3LYP方法,在6-311++G(d,p)基组水平上对邻位和间位取代1-氯蒽醌的分子内卤键进行了研究.用电子定域函数和"分子中的原子"理论对分子内卤键的性质进行了电子密度拓扑分析.通过对计算得到的密度矩阵进行σ-?分离,得到了?-键的键径和分子图,并讨论了σ电荷密度和?电荷密度对卤键的影响.结果表明,键鞍点和环鞍点处的电子密度拓扑性质均可作为衡量分子内卤键强度的量度.键鞍点和环鞍点处的电荷密度ρ越大,键鞍点与环鞍点的距离越大,卤键强度越大.除σ电荷密度外,π电荷密度对分子内卤键的性质也有明显影响.The intramolecular halogen bonding in substituted 1-chlorine anthraquinone were studied at the B3LYP/ 6-311 ＋ ＋G （d,p） levels of theory. The topological analysis of electron density on the intramolecular halogen bonding was investigated based on ＇Electron Location Function＇ and ＇Atom in Molecule＇ theory. The density matrix of a and π are separated and the bond path and molecular graph of π-bond are obtained, the influences of a and π electron density on the intramolecular halogen bond were discussed. The calculated results show that both the electron density topological properties of BCP and RCP can be used as the strength measure of intramolecular halogen bond. The greater the electron density of BCP and RCP, and the farther the distance between BCP and RCP, the stronger of intramolecular halogen bond is. Except the a electron density, π electron density also has an obvious effect on the properties of intramolecular halogen bond.

关 键 词：取代1-氯蒽醌 分子内卤键 电子密度拓扑分析 分子中的原子理论 电子定域函数 

分 类 号：O621.13[理学—有机化学]