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

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

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.

Original language	English
Pages (from-to)	308-311
Number of pages	4
Journal	Journal of the American Chemical Society
Volume	106
Issue number	2
DOIs	https://doi.org/10.1021/ja00314a009
Publication status	Published - 1 Jan 1984
Externally published	Yes

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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.",

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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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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

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