烟台大学学报（自然科学与工程版）Issue(4)：255-259,5.DOI:10.13951/j.cnki.371213/n.2015.04.005
不饱和类卡宾H2 C-CNaX（X=F，Cl，Br）的密度泛函理论研究
DFT Study on Unsaturated Carbenoids H2 C-CNaX (X=F, Cl, Br)
摘要
Abstract
The unsaturated carbenoids H2C—CNaX (X=F, Cl, Br) are studied using the DFT B3LYP method in conjunction with the 6-311+G (d, p) basis set. Geometry optimization calculations indicate that H2C —CNaX have two equilibrium configurations respectively, in which the configuration containing three-membered ring is lower in energy and more stable in structure. For the most stable configuration, vibrational frequencies and infrared inten-sities are predicted. The transition states of intra-molecular H-transfer reaction of the most stable structure are cal-culated. The influence of halogen atom on H2 C—CNaX is discussed.关键词
不饱和类卡宾H2C-CNaX (X=F, Cl, Br)/DFT B3LYP/氢迁移Key words
unsaturated carbenoids H2C-CNaX (X=F, Cl, Br)/DFT B3LYP/H-transfer分类
化学化工引用本文复制引用
张明霞,刘振波,李文佐,李庆忠,程建波..不饱和类卡宾H2 C-CNaX（X=F，Cl，Br）的密度泛函理论研究[J].烟台大学学报（自然科学与工程版）,2015,(4):255-259,5.基金项目
山东省自然科学基金资助项目(ZR2013BM016),烟台大学青年学术骨干专项基金资助项目 （ZR2013BM016）
