Molecular Hydrogen Complex vs Dihydride in ML<inf>4</inf>+ H<inf>2</inf> Systems: Influence of the ML<inf>4</inf> Fragment Geometry

Feliu Maseras; Miquel Duran; Agusti Lledó; Juan Bertrá

doi:10.1021/ic00314a021

Molecular Hydrogen Complex vs Dihydride in ML<inf>4</inf>+ H<inf>2</inf> Systems: Influence of the ML<inf>4</inf> Fragment Geometry

Feliu Maseras, Miquel Duran, Agusti Lledó, Juan Bertrá

Department of Chemistry

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

15 Citations (Scopus)

Abstract

The influence of the d8ML4[Rh(PH3)4]+ metallic fragment geometry on the H2 coordination shape is analyzed with the ab initio MO method. The potential energy surface minima are found to be essentially different when the fragment has a classic form C2v or a rigid pyramidal C3v structure. In C2v, symmetry, the stable species turns out to be the dihydride, whereas in C3v symmetry the η2 molecular complex is the stable structure, in good agreement with experimental data. Through the analysis of a few selected molecular orbitals, the different hybridization of the Rh d orbitals is shown to be the key factor to explain the experimental behavior. © 1989, American Chemical Society. All rights reserved.

Original language	English
Pages (from-to)	2984-2988
Journal	Inorganic Chemistry
Volume	28
Issue number	15
DOIs	https://doi.org/10.1021/ic00314a021
Publication status	Published - 1 Jul 1989

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title = "Molecular Hydrogen Complex vs Dihydride in ML4+ H2 Systems: Influence of the ML4 Fragment Geometry",

abstract = "The influence of the d8ML4[Rh(PH3)4]+ metallic fragment geometry on the H2 coordination shape is analyzed with the ab initio MO method. The potential energy surface minima are found to be essentially different when the fragment has a classic form C2v or a rigid pyramidal C3v structure. In C2v, symmetry, the stable species turns out to be the dihydride, whereas in C3v symmetry the η2 molecular complex is the stable structure, in good agreement with experimental data. Through the analysis of a few selected molecular orbitals, the different hybridization of the Rh d orbitals is shown to be the key factor to explain the experimental behavior. {\textcopyright} 1989, American Chemical Society. All rights reserved.",

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

year = "1989",

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doi = "10.1021/ic00314a021",

language = "English",

volume = "28",

pages = "2984--2988",

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T1 - Molecular Hydrogen Complex vs Dihydride in ML4+ H2 Systems: Influence of the ML4 Fragment Geometry

AU - Maseras, Feliu

AU - Duran, Miquel

AU - Lledó, Agusti

AU - Bertrá, Juan

PY - 1989/7/1

Y1 - 1989/7/1

N2 - The influence of the d8ML4[Rh(PH3)4]+ metallic fragment geometry on the H2 coordination shape is analyzed with the ab initio MO method. The potential energy surface minima are found to be essentially different when the fragment has a classic form C2v or a rigid pyramidal C3v structure. In C2v, symmetry, the stable species turns out to be the dihydride, whereas in C3v symmetry the η2 molecular complex is the stable structure, in good agreement with experimental data. Through the analysis of a few selected molecular orbitals, the different hybridization of the Rh d orbitals is shown to be the key factor to explain the experimental behavior. © 1989, American Chemical Society. All rights reserved.

AB - The influence of the d8ML4[Rh(PH3)4]+ metallic fragment geometry on the H2 coordination shape is analyzed with the ab initio MO method. The potential energy surface minima are found to be essentially different when the fragment has a classic form C2v or a rigid pyramidal C3v structure. In C2v, symmetry, the stable species turns out to be the dihydride, whereas in C3v symmetry the η2 molecular complex is the stable structure, in good agreement with experimental data. Through the analysis of a few selected molecular orbitals, the different hybridization of the Rh d orbitals is shown to be the key factor to explain the experimental behavior. © 1989, American Chemical Society. All rights reserved.

U2 - 10.1021/ic00314a021

DO - 10.1021/ic00314a021

M3 - Article

SN - 0020-1669

VL - 28

SP - 2984

EP - 2988

JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 15

ER -

Molecular Hydrogen Complex vs Dihydride in ML<inf>4</inf>+ H<inf>2</inf> Systems: Influence of the ML<inf>4</inf> Fragment Geometry

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