2S + 2S Reactions at Transition Metals. 1. The Reactions of D2 with Cl2TiH+, Cl2TiH, and Cl2ScH

Michael L. Steigerwald; William A. Goddard

doi:10.1021/ja00314a009

2_S + 2_S Reactions at Transition Metals. 1. The Reactions of D₂ with Cl₂TiH⁺, Cl₂TiH, and Cl₂ScH

Michael L. Steigerwald
, William A. Goddard

California Institute of Technology

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

Résumé

With use of ab initio electronic structure theory, activation energies and transition-state geometries have been found for the exchange of the title transition-metal hydrides with D₂. These calculations indicate that such concerted, suprafacial [2 + 2] reactions proceed at low energy if the M-H bond is nonpolar and covalent, and if this bond uses mostly valence d-orbital character on the metal.

langue originale	Anglais
Pages (de - à)	308-311
Nombre de pages	4
journal	Journal of the American Chemical Society
Volume	106
Numéro de publication	2
Les DOIs	https://doi.org/10.1021/ja00314a009
état	Publié - 1 janv. 1984
Modification externe	Oui

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10.1021/ja00314a009

Contient cette citation

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title = "2S + 2S Reactions at Transition Metals. 1. The Reactions of D2 with Cl2TiH+, Cl2TiH, and Cl2ScH",

abstract = "With use of ab initio electronic structure theory, activation energies and transition-state geometries have been found for the exchange of the title transition-metal hydrides with D2. These calculations indicate that such concerted, suprafacial [2 + 2] reactions proceed at low energy if the M-H bond is nonpolar and covalent, and if this bond uses mostly valence d-orbital character on the metal.",

author = "Steigerwald, \{Michael L.\} and Goddard, \{William A.\}",

year = "1984",

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AU - Steigerwald, Michael L.

AU - Goddard, William A.

PY - 1984/1/1

Y1 - 1984/1/1

N2 - With use of ab initio electronic structure theory, activation energies and transition-state geometries have been found for the exchange of the title transition-metal hydrides with D2. These calculations indicate that such concerted, suprafacial [2 + 2] reactions proceed at low energy if the M-H bond is nonpolar and covalent, and if this bond uses mostly valence d-orbital character on the metal.

AB - With use of ab initio electronic structure theory, activation energies and transition-state geometries have been found for the exchange of the title transition-metal hydrides with D2. These calculations indicate that such concerted, suprafacial [2 + 2] reactions proceed at low energy if the M-H bond is nonpolar and covalent, and if this bond uses mostly valence d-orbital character on the metal.

U2 - 10.1021/ja00314a009

DO - 10.1021/ja00314a009

M3 - Article

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SN - 0002-7863

VL - 106

SP - 308

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JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 2

ER -

2S + 2S Reactions at Transition Metals. 1. The Reactions of D2 with Cl2TiH+, Cl2TiH, and Cl2ScH

Résumé

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Empreinte digitale

Contient cette citation

2_S + 2_S Reactions at Transition Metals. 1. The Reactions of D₂ with Cl₂TiH⁺, Cl₂TiH, and Cl₂ScH