1,2,3,4-四苯基丁二烯二环戊二烯铌的合成和顺磁共振研究

高等学校化学学报 ›› 1984, Vol. 5 ›› Issue (4): 451.

1,2,3,4-四苯基丁二烯二环戊二烯铌的合成和顺磁共振研究

刘举正¹, 郭用猷², Petersen J. L.³

1. 吉林大学理论化学研究所;
2. 吉林大学化学系;
3. 美国West Virginia大学化学系

收稿日期:1983-04-02 出版日期:1984-10-24 发布日期:1984-10-24

Preparation and EPR Studies of 1,2,3,4-Tetraphen ylbutadienebis (Cyclopentadienyl) Niobuim(Ⅳ)

Liu Juzheng¹, Guo Yongyou², Petersen³

1. Institute of Theoretical Chemistry, Jilin University, changchun;
2. Department of Chemistry, West Virginia University, U. S. A.

Received:1983-04-02 Online:1984-10-24 Published:1984-10-24

摘要/Abstract

摘要： 合成1,2,3,4-四苯基丁二烯二环戊二烯妮(Ⅳ)金属环化合物.测定它的甲苯溶液和玻璃态固体多晶EPR波谱.由计算机模拟分析得到各向异性EPR参数:g_x=1.9915,g_y=2.0017,g_z=2.0005;T_x=-69.5G,T_y=-103.2G,T_z=-18.0G和最高占据分子轨道中d_z²及d_x²-y²混合系数比α²/b²=22.0.

Abstract: The synthesis of metallacyclic derivative of niobocene dichloride, 1,2,3,4-tetraphenylbutadienebis (cyclopentadienyl) niobium (Ⅳ) are described. Solution and frozen-glass EPRspectra are measured. From computer simulation of the frozen-glass spectrum of Cp₃NbC₄ph₄, the values of the principal components of the g and Ttensors are g_x= 1.9915, g_y= 2.0017, g_z = 2.0005; T_x= -69.5G, T_y = - 103.2G, T_z=-18.0G. The observed anisotropy for the hyperfine interaction arises from the admixture of 4d_z² and 4d_x²-y² character in the HOMO, The ratio of mixing coefficients, a²/b₂=22.0.

TrendMD:

刘举正, 郭用猷, Petersen J. L. . 1,2,3,4-四苯基丁二烯二环戊二烯铌的合成和顺磁共振研究. 高等学校化学学报, 1984, 5(4): 451.

Liu Juzheng, Guo Yongyou, Petersen, J. L. . Preparation and EPR Studies of 1,2,3,4-Tetraphen ylbutadienebis (Cyclopentadienyl) Niobuim(Ⅳ). Chem. J. Chinese Universities, 1984, 5(4): 451.