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

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

61 Citations (Scopus)

Résumé

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.

langue originale	Anglais
Pages (de - à)	4057-4062
Nombre de pages	6
journal	Journal of the American Chemical Society
Volume	102
Numéro de publication	12
Les DOIs	https://doi.org/10.1021/ja00532a013
état	Publié - 1 janv. 1980
Modification externe	Oui

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10.1021/ja00532a013

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

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