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Density Functional Studies of a Heisenberg Spin Coupled Chromium−Semiquinone Complex and Its Chromium−Catechol Analog

The electronic structure of [Cr(tren)(3,6-DTBSQ)]2+, where tren is tris(2-aminoethyl)amine and 3,6-DTBSQ is 3,6-di-tert-butylorthosemiquinone, has been studied by self-consistent-field non-local gradient-corrected density functional theory. The results are consistent with a Heisenberg exchange formulation where a Cr(S = 3/2) ion is antiferromagnetically coupled to the semiquinone(S = 1/2) giving rise to a S = 1 ground state. Population analyses were carried out which show net α and β spin densities at the chromium ion and semiquinone, respectively. Some orbital interactions have been identified that allow partial delocalization from the semiquinone toward the chromium ion giving rise to an antiparallel alignment of their electron spins. The isotropic exchange constant J of the Heisenberg Hamiltonian ℋex = JS1·S2 has been determined from the self-consistent-field energies at the U-BLYP/6-311** and U-B3LYP/6-311** levels and is consistent with previously reported magnetic susceptibility data. The triplet st...