2,2’-联吡啶基嘧啶桥连Cr配合物的电子结构及光谱性质的理论研究  

Theoretical Study on Electronic Structures and Photoelectronic Properties of 2,2-Bipyridyl Pyrimidine Bridge Cr Complexes

作　　者：刘畅[1] 姜松[1] 邹宪芝[1] 赵桂云[1] 

机构地区：[1]北华大学化学与生物学院,吉林吉林132013

出　　处：《安徽农业科学》2013年第25期10224-10225,10231,共3页Journal of Anhui Agricultural Sciences

基　　金：国家自然科学基金项目(31201225)

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2,2’-联吡啶基嘧啶桥连Cr配合物的电子结构及光谱性质进行了系统的量子化学理论研究。同时,比较了配合物的几何构型、红外光谱和电子吸收光谱。该研究对有关联吡啶基嘧啶桥连Cr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 bonding characteristic,vibration nature of IR spectra based on geometrical structures which agree well with experimental data for the compounds.This study is good for development of 2,2-bipyridyl pyrimidine bridge Cr complexes on electronic structures and spectroscopic properties.

关 键 词：含时密度泛函理论 电子结构 2 2’-联吡啶基嘧啶桥连Cr配合物 

分 类 号：O613.71[理学—无机化学]