Theoretical Evaluation of Steric Effects in [ReH<inf>5</inf>(PR<inf>3</inf>)<inf>2</inf>(SiR<inf>3</inf>)<inf>2</inf>] Complexes with the IMOMM Method

Guada Barea; Feliu Maseras; Yves Jean; Agustí Lledós

Theoretical Evaluation of Steric Effects in [ReH<inf>5</inf>(PR<inf>3</inf>)<inf>2</inf>(SiR<inf>3</inf>)<inf>2</inf>] Complexes with the IMOMM Method

Guada Barea, Feliu Maseras, Yves Jean, Agustí Lledós

Department of Chemistry

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

25 Citations (Scopus)

Abstract

A theoretical study including full geometry optimizations is carried out at the IMOMM(MP2:MM3) (IMOMM = integrated molecular orbital molecular mechanics) computational level on the [ReH5(PPhiPr2)2(SiHPh 2)2] and [ReH5(PCyp3)2(SiH2Ph)2] systems, the results being compared with available experimental diffraction data, as well as with MP2 results on the model system [ReH5(PH3)2(SiH3)2]. A simple scheme for the analysis of the relative weight of different contributions to the "steric" distortion is also proposed and applied to the same [ReH5(PPhiPr2)2(SiHPh 2)2] and [ReH5(PCyp3)2(SiH2Ph)2] species.

Original language	English
Pages (from-to)	6401-6405
Journal	Inorganic Chemistry
Volume	35
Issue number	22
Publication status	Published - 1 Dec 1996

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title = "Theoretical Evaluation of Steric Effects in [ReH5(PR3)2(SiR3)2] Complexes with the IMOMM Method",

abstract = "A theoretical study including full geometry optimizations is carried out at the IMOMM(MP2:MM3) (IMOMM = integrated molecular orbital molecular mechanics) computational level on the [ReH5(PPhiPr2)2(SiHPh 2)2] and [ReH5(PCyp3)2(SiH2Ph)2] systems, the results being compared with available experimental diffraction data, as well as with MP2 results on the model system [ReH5(PH3)2(SiH3)2]. A simple scheme for the analysis of the relative weight of different contributions to the {"}steric{"} distortion is also proposed and applied to the same [ReH5(PPhiPr2)2(SiHPh 2)2] and [ReH5(PCyp3)2(SiH2Ph)2] species.",

author = "Guada Barea and Feliu Maseras and Yves Jean and Agust{\'i} Lled{\'o}s",

year = "1996",

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language = "English",

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T1 - Theoretical Evaluation of Steric Effects in [ReH5(PR3)2(SiR3)2] Complexes with the IMOMM Method

AU - Barea, Guada

AU - Maseras, Feliu

AU - Jean, Yves

AU - Lledós, Agustí

PY - 1996/12/1

Y1 - 1996/12/1

N2 - A theoretical study including full geometry optimizations is carried out at the IMOMM(MP2:MM3) (IMOMM = integrated molecular orbital molecular mechanics) computational level on the [ReH5(PPhiPr2)2(SiHPh 2)2] and [ReH5(PCyp3)2(SiH2Ph)2] systems, the results being compared with available experimental diffraction data, as well as with MP2 results on the model system [ReH5(PH3)2(SiH3)2]. A simple scheme for the analysis of the relative weight of different contributions to the "steric" distortion is also proposed and applied to the same [ReH5(PPhiPr2)2(SiHPh 2)2] and [ReH5(PCyp3)2(SiH2Ph)2] species.

AB - A theoretical study including full geometry optimizations is carried out at the IMOMM(MP2:MM3) (IMOMM = integrated molecular orbital molecular mechanics) computational level on the [ReH5(PPhiPr2)2(SiHPh 2)2] and [ReH5(PCyp3)2(SiH2Ph)2] systems, the results being compared with available experimental diffraction data, as well as with MP2 results on the model system [ReH5(PH3)2(SiH3)2]. A simple scheme for the analysis of the relative weight of different contributions to the "steric" distortion is also proposed and applied to the same [ReH5(PPhiPr2)2(SiHPh 2)2] and [ReH5(PCyp3)2(SiH2Ph)2] species.

M3 - Article

VL - 35

SP - 6401

EP - 6405

IS - 22

ER -

Theoretical Evaluation of Steric Effects in [ReH<inf>5</inf>(PR<inf>3</inf>)<inf>2</inf>(SiR<inf>3</inf>)<inf>2</inf>] Complexes with the IMOMM Method

Abstract

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