DFT study of metal–tetrahydroborato ligand interactions in [Ti(CO) 4(BH 4)]

• Published in: Journal of molecular structure. Theochem Vol. 625; no. 1; pp. 305 - 314
• Main Authors: Ariafard, A., Fazaeli, R., Aghabozorg, H.R., Monajjemi, M.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 05.05.2003
• Subjects: Density functional theory; electron donation; Tetrahydroborato complexes; Titanium; σ-Bonding; electron donation; Titanium; σ-Bonding; Density functional theory; Tetrahydroborato complexes
• ISSN: 0166-1280; 1872-7999
• DOI: 10.1016/S0166-1280(03)00033-2

Pure density functional theory calculations (BP86), as well as hybrid methods (B3LYP) for [Ti(BH 4)(CO) 4] − complex have been carried out to study the metal–BH 4 ligand interaction. Calculations show that the ground state is tridentate which is in good agreement with experimental results. Our calculations for various isomers with different BH 4 modes allow us to conclude that this complex follow the 18-electron rule. The molecular orbital calculations show that potential energy surface in various rotamer of [Ti(η 3-BH 4)(CO) 4] − complexes seems to be very flat. Certain differences between the B3LYP and BP86 functionals are observed in the numbers of imaginary vibrational frequencies, and relative energy differences. The harmonic vibration calculations on [Ti(η 3-BH 4)(CO) 4] − complex are utilized to investigate donation of σ-bonding electron pair of B–H unit to the central metal.