Influence of multi-atom bridging ligands on the electronic structure and magnetic properties of homodinuclear titanium molecules.
The electronic structure and magnetic properties of homodinuclear titanium(III) molecules with bridging ligands from groups 14, 15, and 16 are examined. Single- and multireference methods with triple-zeta plus polarization basis sets are employed. Dynamic electron correlation effects are included via second-order multireference perturbation theory. Isotropic interaction parameters are calculated, and two of the complexes studied are predicted to be ferromagnetic based on multireference second-order perturbation (MRMP2) theory, using the TZVP(fg) basis set. Zero-field splitting parameters are determined using spin-orbit coupling obtained from complete active space (CAS) self-consistent field (SCF) and multiconfigurational quasi-degenerate perturbation theory (MCQDPT) wave functions. Three Breit-Pauli-based spin coupling methods were employed: full Breit-Pauli (HSO2), the partial two-electron method (P2E), and the semiempirical one-electron method (HSO1).
Aikens
Christine M
CM
Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
Gordon
Mark S
MS
D003198:Computer Simulation; D004583:Electrons; D008024:Ligands; D008280:Magnetics; D008958:Models, Molecular; D015394:Molecular Structure; D013816:Thermodynamics; D014025:Titanium / Q000737:chemistry*
D008024:Ligands; D014025:Titanium