Theoretical study on interaction of different coordination modes of BH 4 ligand with transition metal in [TM(BH 4)(CO) 4] - (TM = Cr, Mo)

Alireza Ariafard; Mostafa M. Amini

doi:10.1016/j.jorganchem.2004.08.034

Theoretical study on interaction of different coordination modes of BH ₄ ligand with transition metal in [TM(BH ₄)(CO) ₄] ^- (TM = Cr, Mo)

Alireza Ariafard, Mostafa M. Amini

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

9 Citations (Scopus)

Abstract

Density functional calculations were performed on bonding and structural features of [(η ⁿ-BH ₄)TM(CO) ₄] ^- (n = 1, 2, 3; TM = Cr, Mo) complexes. Calculations show that the ground state is bidentate which is in good agreement with experimental results. It has been found that the bridge and terminal hydrogen atoms will interchange by two pathways: (i) twist of BH ₄ about one of the bridge B-H and (ii) twist of BH ₄ about one of the terminal B-H. The molecular orbital calculations and natural bond orbital methodologies for different isomers of these complexes have been evaluated. The final results indicate that case (i) is more preferable relative to another case.

Original language	English
Pages (from-to)	84-95
Number of pages	12
Journal	Journal of Organometallic Chemistry
Volume	690
Issue number	1
DOIs	https://doi.org/10.1016/j.jorganchem.2004.08.034
Publication status	Published - 3 Jan 2005
Externally published	Yes

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10.1016/j.jorganchem.2004.08.034

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title = "Theoretical study on interaction of different coordination modes of BH 4 ligand with transition metal in [TM(BH 4)(CO) 4] - (TM = Cr, Mo)",

abstract = "Density functional calculations were performed on bonding and structural features of [(η n-BH 4)TM(CO) 4] - (n = 1, 2, 3; TM = Cr, Mo) complexes. Calculations show that the ground state is bidentate which is in good agreement with experimental results. It has been found that the bridge and terminal hydrogen atoms will interchange by two pathways: (i) twist of BH 4 about one of the bridge B-H and (ii) twist of BH 4 about one of the terminal B-H. The molecular orbital calculations and natural bond orbital methodologies for different isomers of these complexes have been evaluated. The final results indicate that case (i) is more preferable relative to another case.",

keywords = "Chromium, DFT calculation, Molybdenum, Tetrahydroborate, Transition metal complexes",

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T1 - Theoretical study on interaction of different coordination modes of BH 4 ligand with transition metal in [TM(BH 4)(CO) 4] - (TM = Cr, Mo)

AU - Ariafard, Alireza

AU - Amini, Mostafa M.

PY - 2005/1/3

Y1 - 2005/1/3

N2 - Density functional calculations were performed on bonding and structural features of [(η n-BH 4)TM(CO) 4] - (n = 1, 2, 3; TM = Cr, Mo) complexes. Calculations show that the ground state is bidentate which is in good agreement with experimental results. It has been found that the bridge and terminal hydrogen atoms will interchange by two pathways: (i) twist of BH 4 about one of the bridge B-H and (ii) twist of BH 4 about one of the terminal B-H. The molecular orbital calculations and natural bond orbital methodologies for different isomers of these complexes have been evaluated. The final results indicate that case (i) is more preferable relative to another case.

AB - Density functional calculations were performed on bonding and structural features of [(η n-BH 4)TM(CO) 4] - (n = 1, 2, 3; TM = Cr, Mo) complexes. Calculations show that the ground state is bidentate which is in good agreement with experimental results. It has been found that the bridge and terminal hydrogen atoms will interchange by two pathways: (i) twist of BH 4 about one of the bridge B-H and (ii) twist of BH 4 about one of the terminal B-H. The molecular orbital calculations and natural bond orbital methodologies for different isomers of these complexes have been evaluated. The final results indicate that case (i) is more preferable relative to another case.

KW - Chromium

KW - DFT calculation

KW - Molybdenum

KW - Tetrahydroborate

KW - Transition metal complexes

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VL - 690

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Theoretical study on interaction of different coordination modes of BH ₄ ligand with transition metal in [TM(BH ₄)(CO) ₄] ^- (TM = Cr, Mo)

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