Experimental and theoretical EPR study of Jahn-Teller-active [HIPTN(3)N]MoL complexes (L = N(2), CO, NH(3)).

ABSTRACT: The trigonally symmetric Mo(III) coordination compounds [HIPTN(3)N]MoL (L = N(2), CO, NH(3); [HIPTN(3)N]Mo = [(3,5-(2,4,6-i-Pr(3)C(6)H(2))(2)C(6)H(3)NCH(2)CH(2))(3)N]Mo) are low-spin d(3) (S = (1)/(2)) species that exhibit a doubly degenerate (2)E ground state susceptible to a Jahn-Teller (JT) distortion. The EPR spectra of all three complexes and their temperature and solvent dependences are interpreted within a formal "two-orbital" model that reflects the ground-state configuration, describes the vibronic interactions that lead to the JT distortions, and addresses whether these complexes exhibit static or dynamic JT distortions. The electronic and vibronic properties of these complexes are then analyzed through ab initio quantum chemical computations. It is not possible to interpret the

SUBMITTER: McNaughton RL 

PROVIDER: S-EPMC2891091 | biostudies-literature | 2010 Jun

REPOSITORIES: biostudies-literature