物理化学学报 >> 1989, Vol. 5 >> Issue (03): 381-384.doi: 10.3866/PKU.WHXB19890325

研究简报 上一篇    

二甲亚砜-二(4,4,4-三氟-1-(2-噻酚基)丁二酮-1,3)合铜单晶的ESR研究

姚元根; 游效曾; 戴安邦; 韩世莹; 眭云霞   

  1. 南京大学配位化学研究所; 南京大学材料分析中心
  • 收稿日期:1987-08-24 修回日期:1988-12-09 发布日期:1989-06-15
  • 通讯作者: 姚元根

ESR INVESTIGATION FOR THE SINGLE CRYSTAL OF DIMETHYL-SULFOXIDO BIS (4,4,4-TRIFLUORO1-(2-THIENYL) BUTANE-1,3-DIONATO) COPPER(Ⅱ)

Yao Yuangen*; You Xiaozeng; Dai Anbang; Han Shiyin; Xu Yunxia   

  1. Coordination Chemistry Institute; Nanjing University

    Material Analysis Center; Nanjing University

  • Received:1987-08-24 Revised:1988-12-09 Published:1989-06-15
  • Contact: Yao Yuangen

Abstract:

The single crystal of the title complex was studied by ESR at X-band, room temperature. Data were collected in three orthogonal planes based on the crystal shape. The Hamiltonian parameters were calculated using the least-square fitting program developed recently for the non-coincident system of g and A tensors. It was found that the physically unequivalent copper(Ⅱ) in the unit cell had the main values of g and A: g_(z′)=2.351, g_(x′)=2.083, g_(y′)=2.078, A_(z″)=160×10~(-4) cm~(-1), A_(x″)=22×10~(-4) cm~(-1), A_y″)=16×10^(-4) cm^(-1).
The molecular orbital coefficients of Kramers doublet had been calculated, with results a=0.905, b=0.256, c=0.173, d=e=0.0317 corresponding to the coefficients of atomic orbitals d_(x~2-y~2), d_(z~2), d_(xy), d_(xz) and d_(yz) respectively.