Structure and Bonding of Transition Metal Dihydrogen Complexes [M(CO)5(H2)] (M = Cr, Mo, W)

Stefan Dapprich; Gernot Frenking

doi:10.1002/anie.199503541

Structure and Bonding of Transition Metal Dihydrogen Complexes [M(CO)₅(H₂)] (M = Cr, Mo, W)

Stefan Dapprich, Gernot Frenking

University of Marburg

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

84 Scopus citations

Abstract

Important intermediates in catalytic hydrogenation, η²‐dihydrogen complexes are also appealing subjects for theoretical studies. The MH₂ binding enthalpies for the complexes [M(CO)₅(H₂)] (M = Cr, Mo, W) were calculated at the CCSD(T)/MP2 level as 15.9 (M = Cr), 12.8 (M = Mo), and 16.3 kcal mol⁻¹ (M = W). Charge decomposition analysis suggests that H₂ is a significant σ donor and a moderate π acceptor. The topological analysis of the electron density distribution indicates a cyclic structure for the MH₂ moiety.

Original language	English
Pages (from-to)	354-357
Number of pages	4
Journal	Angewandte Chemie - International Edition
Volume	34
Issue number	3
DOIs	https://doi.org/10.1002/anie.199503541
State	Published - 21 Feb 1995
Externally published	Yes

Keywords

H complexes
ab initio calculations
coordination

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abstract = "Important intermediates in catalytic hydrogenation, η2‐dihydrogen complexes are also appealing subjects for theoretical studies. The MH2 binding enthalpies for the complexes [M(CO)5(H2)] (M = Cr, Mo, W) were calculated at the CCSD(T)/MP2 level as 15.9 (M = Cr), 12.8 (M = Mo), and 16.3 kcal mol−1 (M = W). Charge decomposition analysis suggests that H2 is a significant σ donor and a moderate π acceptor. The topological analysis of the electron density distribution indicates a cyclic structure for the MH2 moiety.",

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AU - Frenking, Gernot

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Y1 - 1995/2/21

N2 - Important intermediates in catalytic hydrogenation, η2‐dihydrogen complexes are also appealing subjects for theoretical studies. The MH2 binding enthalpies for the complexes [M(CO)5(H2)] (M = Cr, Mo, W) were calculated at the CCSD(T)/MP2 level as 15.9 (M = Cr), 12.8 (M = Mo), and 16.3 kcal mol−1 (M = W). Charge decomposition analysis suggests that H2 is a significant σ donor and a moderate π acceptor. The topological analysis of the electron density distribution indicates a cyclic structure for the MH2 moiety.

AB - Important intermediates in catalytic hydrogenation, η2‐dihydrogen complexes are also appealing subjects for theoretical studies. The MH2 binding enthalpies for the complexes [M(CO)5(H2)] (M = Cr, Mo, W) were calculated at the CCSD(T)/MP2 level as 15.9 (M = Cr), 12.8 (M = Mo), and 16.3 kcal mol−1 (M = W). Charge decomposition analysis suggests that H2 is a significant σ donor and a moderate π acceptor. The topological analysis of the electron density distribution indicates a cyclic structure for the MH2 moiety.

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KW - ab initio calculations

KW - coordination

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Structure and Bonding of Transition Metal Dihydrogen Complexes [M(CO)₅(H₂)] (M = Cr, Mo, W)

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Keywords

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