Structures and Enthalpies of methyl- and dimethyl-1,3-dioxa-2,4-diazetidine, CH₃HN₂O₂and (CH₃)2N₂O₂. High-Level Calculations

Authors

Brendan T. Gombach, Cleveland State University
Karen J. Knaus, Cleveland State University
David W. Ball, Cleveland State UniversityFollow

Document Type

Article

Publication Date

8-15-2006

Publication Title

Journal of Molecular Structure - THEOCHEM

Abstract

As a follow-up to a study of dioxadiazetidine, N₂H₂O₂, as a potential high energy density material, we determined optimized geometries, vibrational frequencies, and enthalpies of formation and combustion of its organic derivatives 2-methyl-1,3-dioxa-2,4-diazetidine and 2,4-dimethyl-1,3-dioxa-2,4-diazetidine, both of which would exist as cis and trans isomers. As a fundamental measure of the reactivity of the two compounds, the proton affinities of both isomers were also determined. Gaussian-2, Gaussian-3, and two complete basis set methods were used.

Recommended Citation

Gombach, B. T.; Knaus, K. J.; Ball, D. W. Structures and enthalpies of methyl- and dimethyl-1,3-dioxa-2,4-diazetidine, CH3HN2O2 and (CH3)2N2O2. High-level calculations. Journal of Molecular Structure: THEOCHEM 2006, 766, 143-150.

DOI

10.1016/j.theochem.2006.04.016

Volume

766

Issue

2-3