Thermochemistry of inm-Diimide and 1,1-Diazene. Ab Initio Studies

Carla J. Casewit; William A. Goddard

doi:10.1021/ja00532a013

Thermochemistry of inm-Diimide and 1,1-Diazene. Ab Initio Studies

Carla J. Casewit
, William A. Goddard

California Institute of Technology

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

61 Citations (Scopus)

Abstract

The thermochemistry of trans-diimide, 1,1-diazene, cis-diimide, and diazenyl radical has been obtained using ab initio generalized valence bond and configuration interaction methods. We find the following N-H bond energies at 298 K: trans-diimide, 71.5 kcal; 1,1-diazene, 43.0 kcal; diazenyl radical, -24.1 kcal. The results of this study are used to interpret conflicting experimental results and to predict the thermochemistry of substituted 1,1-diazenes.

Original language	English
Pages (from-to)	4057-4062
Number of pages	6
Journal	Journal of the American Chemical Society
Volume	102
Issue number	12
DOIs	https://doi.org/10.1021/ja00532a013
Publication status	Published - 1 Jan 1980
Externally published	Yes

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title = "Thermochemistry of inm-Diimide and 1,1-Diazene. Ab Initio Studies",

abstract = "The thermochemistry of trans-diimide, 1,1-diazene, cis-diimide, and diazenyl radical has been obtained using ab initio generalized valence bond and configuration interaction methods. We find the following N-H bond energies at 298 K: trans-diimide, 71.5 kcal; 1,1-diazene, 43.0 kcal; diazenyl radical, -24.1 kcal. The results of this study are used to interpret conflicting experimental results and to predict the thermochemistry of substituted 1,1-diazenes.",

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year = "1980",

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Y1 - 1980/1/1

N2 - The thermochemistry of trans-diimide, 1,1-diazene, cis-diimide, and diazenyl radical has been obtained using ab initio generalized valence bond and configuration interaction methods. We find the following N-H bond energies at 298 K: trans-diimide, 71.5 kcal; 1,1-diazene, 43.0 kcal; diazenyl radical, -24.1 kcal. The results of this study are used to interpret conflicting experimental results and to predict the thermochemistry of substituted 1,1-diazenes.

AB - The thermochemistry of trans-diimide, 1,1-diazene, cis-diimide, and diazenyl radical has been obtained using ab initio generalized valence bond and configuration interaction methods. We find the following N-H bond energies at 298 K: trans-diimide, 71.5 kcal; 1,1-diazene, 43.0 kcal; diazenyl radical, -24.1 kcal. The results of this study are used to interpret conflicting experimental results and to predict the thermochemistry of substituted 1,1-diazenes.

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DO - 10.1021/ja00532a013

M3 - Article

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JF - Journal of the American Chemical Society

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ER -

Thermochemistry of inm-Diimide and 1,1-Diazene. Ab Initio Studies

Abstract

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