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Synthesis,Crystal Structure and Theoretical Calculation of 1,1',5,5'-Tetramethyl-2,2'-diphenyl-4,4'-[i-phenylene-bis(methylidy-nenitrilo)]di-1H-pyrazol-3(2H)-one

Synthesis,Crystal Structure and Theoretical Calculation of 1,1',5,5'-Tetramethyl-2,2'-diphenyl-4,4'-[i-phenylene-bis(methylidy-nenitrilo)]di-1H-pyrazol-3(2H)-one
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摘要 1,1',5,5'-Tetramethyl-2,2'-diphenyl-4,4'-[i-phenylenebis(methylidynenitrilo)]di-1H-pyrazol-3(2H)-one was synthesized and characterized by X-ray single-crystal diffraction analysis.The crystal crystallizes in monoclinic,space group P21/c with a = 6.1375(1),b = 24.6571(4),c = 17.7487(3) ,β = 94.781(1)°,V = 2676.62(8) 3,C30H28N6O2,Mr = 504.58,Z = 4,Dc = 1.252 g/cm3,F(000) = 1064,μ = 0.081 mm-1,R = 0.0463 and wR = 0.1153(I 〉2σ(I)).Theoretical studies of the title compound were carried out by density functional theory(DFT) BLYP method,using ADF program package.It indicates that N(26) and N(41) are active sites of the title compound. 1,1',5,5'-Tetramethyl-2,2'-diphenyl-4,4'-[i-phenylenebis(methylidynenitrilo)]di-1H-pyrazol-3(2H)-one was synthesized and characterized by X-ray single-crystal diffraction analysis.The crystal crystallizes in monoclinic,space group P21/c with a = 6.1375(1),b = 24.6571(4),c = 17.7487(3) ,β = 94.781(1)°,V = 2676.62(8) 3,C30H28N6O2,Mr = 504.58,Z = 4,Dc = 1.252 g/cm3,F(000) = 1064,μ = 0.081 mm-1,R = 0.0463 and wR = 0.1153(I 〉2σ(I)).Theoretical studies of the title compound were carried out by density functional theory(DFT) BLYP method,using ADF program package.It indicates that N(26) and N(41) are active sites of the title compound.
出处 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2011年第6期887-891,共5页 结构化学(英文)
基金 supported by the National Natural Science Foundation of China (No. 21071134 )
关键词 Schiff base crystal structure quantum chemistry calculation Schiff base crystal structure quantum chemistry calculation
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