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

由于过渡金属配合物的顺磁共振研究可以导出金属未成对电子的磁性质和金属离子与配体之间的成键信息。在对体系各种不同状态的研究中,以晶体的ESR数据最为准确可靠。β-二酮配合物一直是化学工作者开展研究的活跃领域。当中心金属离子为铜(Ⅱ)时,ESR

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

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.