[Fe(CH_3 bipy)(NCS)_2]_2 bpym及其相关配合物光电性质的理论研究  

Theory Study on Electron and Photophysical Properties of [Fe(CH_3 bipy)(NCS)_2]_2 bpym Complexes

作　　者：刘畅[1] 姜松[1] 邹宪芝[1] 孙刚[1] 王宏丽 奚洪民[1] 

机构地区：[1]北华大学化学与生物学院,吉林吉林132013 [2]吉林石化培训中心,吉林吉林132013

出　　处：《安徽农业科学》2013年第20期8465-8466,共2页Journal of Anhui Agricultural Sciences

摘　　要：以密度泛函和含时密度泛函为理论基础,通过Gaussion03程序,应用密度泛函中的B3LYP方法,在6-31G(d)基组下,对[Fe(CH3bipy)(NCS)2]2bpym及其相关配合物的电子结构、光谱性质进行了系统的量子化学理论研究,比较了配合物的几何构型、红外光谱和前线分子轨道。该研究可以对有关铁为中心金属离子的具有较好发光性质的配合物的开发与利用有一定的促进作用。Density functional theory （DFT） and time-dependent density functional theory （TD-DFT） calculation were adopted to quantum chemistry investigation of these complexes using B3LYP method with the 6-31G（d） basis set. The study on electronic structures and properties for these complexes were performed by the comparison of frontier molecular orbitals, bonding characteristic, vibration nature of IR spectra basen on geometrical structures which agree well with experimental data for the compounds. This study is good for development of 2,2-bipyridyl pyrimidine bridge Fe complexes on electronic structures and spectroscopic properties.

关 键 词：含时密度泛函理论 前线分子轨道 红外光谱 2 2'-联吡啶基嘧啶桥连Fe配合物 

分 类 号：S13[农业科学—农业基础科学] O641[理学—物理化学]