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

A. Ariafard; R. Fazaeli; H. R. Aghabozorg; M. Monajjemi

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

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

A. Ariafard, R. Fazaeli, H. R. Aghabozorg, M. Monajjemi^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

10 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	305-314
Number of pages	10
Journal	Journal of Molecular Structure: THEOCHEM
Volume	625
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(03)00033-2
Publication status	Published - 5 May 2003
Externally published	Yes

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@article{e52b598faf9a48e786c546ad9536bde8,

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

abstract = "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.",

keywords = "Density functional theory, Electron donation, Tetrahydroborato complexes, Titanium, σ-Bonding",

author = "A. Ariafard and R. Fazaeli and Aghabozorg, {H. R.} and M. Monajjemi",

year = "2003",

month = may,

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doi = "10.1016/S0166-1280(03)00033-2",

language = "English",

volume = "625",

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journal = "Journal of Molecular Structure: THEOCHEM",

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TY - JOUR

T1 - DFT study of metal-tetrahydroborato ligand interactions in [Ti(CO)4(BH4)]-

AU - Ariafard, A.

AU - Fazaeli, R.

AU - Aghabozorg, H. R.

AU - Monajjemi, M.

PY - 2003/5/5

Y1 - 2003/5/5

N2 - 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.

AB - 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.

KW - Density functional theory

KW - Electron donation

KW - Tetrahydroborato complexes

KW - Titanium

KW - σ-Bonding

UR - http://www.scopus.com/inward/record.url?scp=0038034440&partnerID=8YFLogxK

U2 - 10.1016/S0166-1280(03)00033-2

DO - 10.1016/S0166-1280(03)00033-2

M3 - Article

AN - SCOPUS:0038034440

SN - 0166-1280

VL - 625

SP - 305

EP - 314

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

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

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