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- W1966204579 abstract "Semi-empirical quantum mechanic code PM3 was used to model the tetrazene decomposition. This was simulated by breaking the bond between the tetrazoyl group and azoaminoguanidinyl group (AAG). One-dimensional and two-dimensional potential energy maps were calculated, from which activation energy and activation entropy were derived. Those calculated values compared favorably to the experimental values. Das semiempirische quantenmechanische Rechenmodell PM3 wurde verwendet zur Modellierung der Tetrazen-Zersetzung. Diese wurde simuliert durch Aufbrechen der Bindung zwischen der Tetrazoyl- und der Azoaminoguanidinyl-Gruppe. Eindimensionale und zweidimensionale Kurvendiagramme für die potentielle Energie wurden berechnet, aus denen die Aktivierungsenergie und Aktivierungsentropie abgeleitet wurde. Diese daraus berechneten Werte sind gut vergleichbar mit den experimentellen Werten. Le modèle de calcul semi-empirique de mécanique quantique PM3 a été utilisé pour modéliser la décomposition du tétrazène. Cette dernière a été simulée par rupture de la liaison entre les groupes tétrazoyle et azoaminoguanidinyle. On a calculé des courbes unidimensionnelles et bidimensionnelles d’énergie potentielle à partir desquelles on a déduit l’énergie et l’entropie d’activation. Les valeurs ainsi calculées correspondent bien aux valeurs expérimentales." @default.
- W1966204579 created "2016-06-24" @default.
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- W1966204579 date "1998-08-01" @default.
- W1966204579 modified "2023-09-24" @default.
- W1966204579 title "Molecular Modeling of Tetrazene Decomposition" @default.
- W1966204579 doi "https://doi.org/10.1002/(sici)1521-4087(199808)23:4<172::aid-prep172>3.0.co;2-e" @default.
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