Theoretical Study of Halogen Effect in Isomerization of 2-Halo-[9]-annulen Anion at the DFT Level

• 作 者: AHMADREZA Bekhradnia SATTAR Ar
• 机 构: PharmaceuticalSciencesResearchCenter,DepartmentofChemistry
• 出 处: 结构化学
• 发表日期: 2011年6期
• 关键词: 顺反异构化 负离子 DFT 独联体国家 卤素 溴衍生物 相对高度 体结构 isomerization halogen effects [9]-annulen a

Cis-trans isomerization of [9]-annulenanion(1) and its 2-fluoro-,2-chloro-and 2-bromo-derivatives(2,3 and 4,respectively) were investigated at the HF/6-31G* and B3LYP/6-311++G** levels of theory.Cis,cis,cis,cis structures appear more stable than their cor