A systematic study of a series of (19e) [M(COT) 2] n, (n = -1 for Th and n = +1 for Ti, Zr, Hf) and (17e) MCpCOT, where Cp and COT represent cyclopentadienyl [C 5H 5] - and cyclooctatetraene [C 8H 8] -2, respectively, has been performed using relativistic density functional theory with the two components ZORA Hamiltonian for the inclusion of scalar and spin-orbit effects. The EPR parameters were obtained as second order properties employing the EPR/NMR algorithms with an inclusion of spin-orbit coupling. The obtained g tensor values are in good agreement with the experimental results and the calculations reveals that each ground state in all systems are nonbonding and of mostly of d z 2 character. There is a low spin density at protons site resulting from a direct delocalization of the unpaired electron spin on the 1s orbitals.
- g Tensor
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Inorganic Chemistry
- Materials Chemistry