Computational study of topological effects on intramolecular electron transfer in mixed-valence compounds  

作　　者：Yinxi YU Haobin WANG 

机构地区：[1]Department of Chemistry and Biochemistry,New Mexico State University,Las Cruces,88003,USA

出　　处：《Frontiers of Chemistry in China》2011年第4期280-286,共7页中国化学前沿（英文版）

基　　金：supported by the National Natural Science Foundation(No.CHE-1012479);supported by the Office of Science of the US Department of Energy under Contract No.DEAC02-05CH11231.

摘　　要：The constrained density functional theory(CDFT)was used to investigate the topological effects on intramolecular electron transfer processes that have been reported in previous experimental work[Inorg.Chem.,1997,36(22),pp 5037-5049].The computation mainly focused on three isomers of diferrocenylbenzenes(ortho,para,and meta)and 5-substituted derivatives of m-diferrocencylbenzenes with R=NH_(2),Cl,CH_(3),CN,NO_(2),NeCH_(3)_(3)^(3+),and N_(2)^(+).The influence of a third group R′(R′=NH_(2) and N_(2)^(+))was introduced to the ortho and para isomers.The calculations were compared with the experimental results.The relation between the substituted functional groups and the effectiveness of intramolecular electron transfer was discussed on the basis of CDFT computational results.

关 键 词：INTRAMOLECULAR TOPOLOGICAL ISOMERS 

分 类 号：O62[理学—有机化学]