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.