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
刘善斌,毕彩丰,范玉华,左健,刘信玉,郑玉萍
中国海洋大学
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
LIU Shan-Bin ; BI Cai-Feng;FAN Yu-Hua ZUO Jian; LIU Xin-Yu ; ZHENG Yu-Ping
Key Laboratory of Marine Chemistry Theory and Technology, Ministry of Education, College of Chemistry and Chemical Engineering, Ocean University of China, Qingdao
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) Å, β = 94.781(1)º, V = 2676.62(8) Å3, 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 > 2s(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.
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) Å, β = 94.781(1)º, V = 2676.62(8) Å3, 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 > 2s(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.
2011, Vol. 30 
