Molecular Hydrogen Complexes with a Hydride Ligand. An ab Initio Study on the [Fe(PR<inf>3</inf>)<inf>4</inf>H(H<inf>2</inf>)]+ System

Feliu Maseras; Miquel Duran; Agusti Lledós; Juan Bertrán

doi:10.1021/ja00008a014

Molecular Hydrogen Complexes with a Hydride Ligand. An ab Initio Study on the [Fe(PR<inf>3</inf>)<inf>4</inf>H(H<inf>2</inf>)]+ System

Feliu Maseras, Miquel Duran, Agusti Lledós, Juan Bertrán

Department of Chemistry

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

67 Citations (Scopus)

Abstract

Specific effects of the hydride ligand in the coordination of the hydrogen molecule to metallic centers are studied by means of ab initio MO calculations in the model system [Fe(PH3)4H(H2)]+. The two different isomers of this complex (cis and trans) are optimized, several orientations of the hydrogen molecule being considered for the cis isomer. In contrast to phosphine, the hydride ligand favors the coordination of hydrogen to the metal both in the cis and trans positions. When the hydride is placed in the eis position and oriented suitably, there is a strong attractive effect between it and the molecular hydrogen. Discussion of the obtained results is carried out in comparison with the available experimental data. © 1991, American Chemical Society. All rights reserved.

Original language	English
Pages (from-to)	2879-2884
Journal	Journal of the American Chemical Society
Volume	113
Issue number	8
DOIs	https://doi.org/10.1021/ja00008a014
Publication status	Published - 1 Jan 1991

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10.1021/ja00008a014

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title = "Molecular Hydrogen Complexes with a Hydride Ligand. An ab Initio Study on the [Fe(PR3)4H(H2)]+ System",

abstract = "Specific effects of the hydride ligand in the coordination of the hydrogen molecule to metallic centers are studied by means of ab initio MO calculations in the model system [Fe(PH3)4H(H2)]+. The two different isomers of this complex (cis and trans) are optimized, several orientations of the hydrogen molecule being considered for the cis isomer. In contrast to phosphine, the hydride ligand favors the coordination of hydrogen to the metal both in the cis and trans positions. When the hydride is placed in the eis position and oriented suitably, there is a strong attractive effect between it and the molecular hydrogen. Discussion of the obtained results is carried out in comparison with the available experimental data. {\textcopyright} 1991, American Chemical Society. All rights reserved.",

author = "Feliu Maseras and Miquel Duran and Agusti Lled{\'o}s and Juan Bertr{\'a}n",

year = "1991",

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doi = "10.1021/ja00008a014",

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volume = "113",

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Molecular Hydrogen Complexes with a Hydride Ligand. An ab Initio Study on the [Fe(PR<inf>3</inf>)<inf>4</inf>H(H<inf>2</inf>)]+ System. / Maseras, Feliu; Duran, Miquel; Lledós, Agusti; Bertrán, Juan.

In: Journal of the American Chemical Society, Vol. 113, No. 8, 01.01.1991, p. 2879-2884.

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

TY - JOUR

T1 - Molecular Hydrogen Complexes with a Hydride Ligand. An ab Initio Study on the [Fe(PR3)4H(H2)]+ System

AU - Maseras, Feliu

AU - Duran, Miquel

AU - Lledós, Agusti

AU - Bertrán, Juan

PY - 1991/1/1

Y1 - 1991/1/1

N2 - Specific effects of the hydride ligand in the coordination of the hydrogen molecule to metallic centers are studied by means of ab initio MO calculations in the model system [Fe(PH3)4H(H2)]+. The two different isomers of this complex (cis and trans) are optimized, several orientations of the hydrogen molecule being considered for the cis isomer. In contrast to phosphine, the hydride ligand favors the coordination of hydrogen to the metal both in the cis and trans positions. When the hydride is placed in the eis position and oriented suitably, there is a strong attractive effect between it and the molecular hydrogen. Discussion of the obtained results is carried out in comparison with the available experimental data. © 1991, American Chemical Society. All rights reserved.

AB - Specific effects of the hydride ligand in the coordination of the hydrogen molecule to metallic centers are studied by means of ab initio MO calculations in the model system [Fe(PH3)4H(H2)]+. The two different isomers of this complex (cis and trans) are optimized, several orientations of the hydrogen molecule being considered for the cis isomer. In contrast to phosphine, the hydride ligand favors the coordination of hydrogen to the metal both in the cis and trans positions. When the hydride is placed in the eis position and oriented suitably, there is a strong attractive effect between it and the molecular hydrogen. Discussion of the obtained results is carried out in comparison with the available experimental data. © 1991, American Chemical Society. All rights reserved.

U2 - 10.1021/ja00008a014

DO - 10.1021/ja00008a014

M3 - Article

VL - 113

SP - 2879

EP - 2884

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

SN - 0002-7863

IS - 8

ER -

Molecular Hydrogen Complexes with a Hydride Ligand. An ab Initio Study on the [Fe(PR<inf>3</inf>)<inf>4</inf>H(H<inf>2</inf>)]<sup>+</sup> System

Abstract

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