Theoretical Study on the Localizations and Conversions of Excess Dielectrons inside Double-Cage-Like Single Molecule
作者单位：Jiangxi Province Key Laboratory of Coordination Chemistry/School of Chemistry and Chemical EngineeringJinggangshan University
会议名称：《中国化学会第十二届全国量子化学会议》
会议日期：2014年
学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学]
摘 要：The perfluorinated cages with all the exo polarized Cδ+-Fδ-bonds have been proposed to be efficient containers of excess *** manipulate the localizations and conversions of excess electrons and spin states,we presented the theoretical investigations on the double-cage-like single molecular solvated dielectron systems,e2@C20F18（NH）2C20F18（e2@BB’）at the B3LYP/6-31G（d）+4s4p theory ***’s found that the lone pair of excess electrons is confined inside one cage（left or right）to form two different singlet electromers（1L and 1R）,while the two excess electrons are,respectively,trapped inside different cages to form triplet structure（3,ground state）.Interestingly,the application of small external electric field of 21（-21）×10-4 au results in single electron transfer of 3→1L（1R）and such transfer is also a spin state conversion of T→S.