Synthesis, Structure and DFT Investigation into a Copper(II) Compound Consisting of 4,7-diphenyl-1,10-phentheanthroline  

作　　者：LI Hao-Hong CHEN Zhi-Rong REN Yong-Gang LI Jun-Qian HUANG Chang-Cang ZHAO Bin 

机构地区：[1]College of Chemistry and Chemical Engineering,Fuzhou University, Fuzhou, Fujian 350002, China [2]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter,The Chinese Academy of Sciences,Fuzhou, Fujian 35002, China

出　　处：《Chinese Journal of Structural Chemistry》2005年第12期1375-1380,共6页结构化学（英文）

基　　金：This work was supported by the Foundation of Education Committee of Fujian Province (NOS: JB03052, JB04016, JB04017) and the Student Research Training Program (SRTP)(NOS:03100)

摘　　要：The copper（Ⅱ） DPP adduct Cu（DPP）（DMF）2（H2O）-（ClO4）2 1 （DPP = 4,7-diphenyl-1, 10-phentheanthroline, DMF = N,N＇-dimethyl formamide） has been prepared by a direct synthetic method and structurally characterized. It presents a mononuclear structure and crystallizes in triclinic, space group P1 with a = 9.8717（2）, b = 12.579, c = 14.7574（2） A, α = 67.976（6）,β = 82.031（9）, γ = 80.343（9）°, V = 1668.96（9）A, Z = 1, Dc= 1.495 g/cm^3,/t（MoKα） = 0.877 mm^-1, F（000） = 774, C60H64Cl4Cu2N8O221 Mr = 1502.09, the final R1= 0.0643 and wR2 = 0.1799 for 6153 observed reflections with 1 〉 2σ（1）. Structure analysis shows that copper atom presents an unusual fivecoordination of square pyramid geometry. The whole structure is stabilized by π-π stacking interactions and static attractive forces from [ClO4]-anions. Based on crystal data, quantum chemistry calculation on DFF/B3LPY level was used to reveal the electronic structure of 1.The copper（Ⅱ） DPP adduct Cu（DPP）（DMF）2（H2O）-（ClO4）2 1 （DPP = 4,7-diphenyl-1, 10-phentheanthroline, DMF = N,N＇-dimethyl formamide） has been prepared by a direct synthetic method and structurally characterized. It presents a mononuclear structure and crystallizes in triclinic, space group P1 with a = 9.8717（2）, b = 12.579, c = 14.7574（2） A, α = 67.976（6）,β = 82.031（9）, γ = 80.343（9）°, V = 1668.96（9）A, Z = 1, Dc= 1.495 g/cm^3,/t（MoKα） = 0.877 mm^-1, F（000） = 774, C60H64Cl4Cu2N8O221 Mr = 1502.09, the final R1= 0.0643 and wR2 = 0.1799 for 6153 observed reflections with 1 〉 2σ（1）. Structure analysis shows that copper atom presents an unusual fivecoordination of square pyramid geometry. The whole structure is stabilized by π-π stacking interactions and static attractive forces from [ClO4]-anions. Based on crystal data, quantum chemistry calculation on DFF/B3LPY level was used to reveal the electronic structure of 1.

关 键 词：Cu（Ⅱ） complexes 4 7-diphenyl-1 10-phentheanthroline DFT calculation 

分 类 号：O614.121[理学—无机化学]