1,7二氧杂螺[5.5]十一烷异头效应的量子化学研究  

Quantum Chemical Study on the Anomeric Effect of the 1,7-Dioxaspiro [5.5] dundecane

作　　者：张金生[1] 

机构地区：[1]贵州师范大学化学与材料科学学院,贵阳550001

出　　处：《西南大学学报（自然科学版）》2010年第9期59-63,共5页Journal of Southwest University(Natural Science Edition)

基　　金：贵州省科学技术基金资助项目(黔科合J字[2009]2241号)

摘　　要：用量子化学密度泛函理论B3LYP方法结合6-311G(d,p)基组和自洽反应场(SCRG)极化连续介质模型(PCM)对1,7-二氧杂螺[5.5]十一烷的异头效应进行了理论研究.结果表明,1,7-二氧杂螺[5.5]十一烷的3种异构体中,A表现为双异头效应,B表现为单异头效应,C没有明显的异头效应.在气相条件下,A和B的异头效应能分别为36.0和19.7kJ/mol.在水溶液中,A和B的异头效应能分别为26.4和14.0kJ/mol.溶剂的介电常数和偶极矩越大,A和B的异头效应能越大.The density functional theory （DFT） was employed in combination with the 6-311G（d,p） basis set and the self-consistent reaction field （SCRF） of the polarizable continuum model （PCM） approach to investigate the anomeric effect of the 1,7-dioxaspiro [5.5] undecanes. The results demonstrated that stereoisomers A and B exhibited significant anomeric effect,and the former was stronger than the latter,while isomer C showed no significant anomeric effect. The anomeric effects of A and B increased with increasing dielectric constant and dipole moment of the solvent.

关 键 词：螺氧杂环化合物 异头效应 溶剂效应 密度泛函理论 偶极矩 

分 类 号：O641.12[理学—物理化学]