DFT study of metal-tetrahydroborato ligand interactions in [Ti(CO)4(BH4)]-

Ariafard, A; Fazaeli, R; Aghabozorg, Hr; MONAJJEMI, Majıd

doi:10.1016/S0166-1280(03)00033-2

DFT study of metal-tetrahydroborato ligand interactions in [Ti(CO)₄(BH₄)]^-

Yazarlar (4)

A Ariafard Islamic Azad University, İran

R Fazaeli Islamic Azad University, South Tehran Branch, İran

Hr Aghabozorg Research Institute Of Petroleum Industry, Tehran, İran

Prof. Dr. Majıd MONAJJEMI Islamic Azad University, İran

Makale Türü	Özgün Makale (ESCI dergilerinde yayınlanan tam makale)
Dergi Adı	Journal of Molecular Structure THEOCHEM
Dergi ISSN	0166-1280
Makale Dili	İngilizce	Basım Tarihi	05-2003
Cilt / Sayı / Sayfa	625 / 1 / 305–314	DOI	10.1016/S0166-1280(03)00033-2
Makale Linki	http://www.scopus.com/inward/record.url?eid=2-s2.0-0038034440&partnerID=MN8TOARS

Özet

Pure density functional theory calculations (BP86), as well as hybrid methods (B3LYP) for [Ti(BH4)(CO)4]^- complex have been carried out to study the metal-BH4 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 BH4 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(η³-BH4)(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(η³-BH4)(CO)4]^- complex are utilized to investigate donation of σ-bonding electron pair of B-H unit to the central metal. © 2003 Elsevier Science B.V. All rights reserved.

Anahtar Kelimeler

Density functional theory | Electron donation | Tetrahydroborato complexes | Titanium | σ-Bonding

Science Direct

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Web of Science	9
Scopus	10

DFT study of metal-tetrahydroborato ligand interactions in [Ti(CO)₄(BH₄)]^-

DFT study of metal-tetrahydroborato ligand interactions in [Ti(CO)4(BH4)]-

Paylaş

DFT study of metal-tetrahydroborato ligand interactions in [Ti(CO)₄(BH₄)]^-