AB initio study of the structure and vibrational frequencies of titanium tetrahydroborate

Abstract EN

The structures and vibrational frequencies of the Ti (BH4)3 and Ti (DH4)3 have been investigated by means of ab initio calculations at the Hartree-Fock, DFT (B3LYP) and MP2 levels of theory using the standard 6- ++311 G** basis set.

Optimization of the C3h structure of Ti (BH4)3 at all three levels of theory gave structural parameters that are in agreement with the electron diffraction results available in the literature.

All calculated frequencies were successfully assigned and the infrared active modes were compared to their counterparts available in the literature.

Calculated infrared and Raman intensities are also reported.

The vibrational frequencies are also reported for the isotopicaly substituted forms of Ti (BH4)3 and their effect on the observed spectrum of the molecule is discussed.