Structures and Enthalpies of methyl- and dimethyl-1,3-dioxa-2,4-diazetidine, CHsub3/subHNsub2/subOsub2/suband (CHsub3/sub)2Nsub2/subOsub2/sub. High-Level Calculations

Brendan T. Gombach; Karen J. Knaus

doi:10.1016/j.theochem.2006.04.016

Structures and Enthalpies of methyl- and dimethyl-1,3-dioxa-2,4-diazetidine, CHsub3/subHNsub2/subOsub2/suband (CHsub3/sub)2Nsub2/subOsub2/sub. High-Level Calculations

Brendan T. Gombach
, Karen J. Knaus

Cleveland State University

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

Abstract

As a follow-up to a study of dioxadiazetidine, N ₂ H ₂ O ₂ , 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.

Original language	American English
Journal	Journal of Molecular Structure - THEOCHEM
Volume	766
DOIs	https://doi.org/10.1016/j.theochem.2006.04.016
State	Published - Aug 15 2006
Externally published	Yes

Keywords

2-Methyl-1
3-dioxa-2
4-diazetidine; 2
4-Dimethyl-1
4-diazetidine; G2 calculations; G3 calculations; CBS calculations

Disciplines

Physical Chemistry

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10.1016/j.theochem.2006.04.016License: CC BY

http://dx.doi.org/10.1016/j.theochem.2006.04.016

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@article{0e0e0ea24d5f4a67b21f80d642219535,

title = "Structures and Enthalpies of methyl- and dimethyl-1,3-dioxa-2,4-diazetidine, CHsub3/subHNsub2/subOsub2/suband (CHsub3/sub)2Nsub2/subOsub2/sub. High-Level Calculations",

abstract = " As a follow-up to a study of dioxadiazetidine, N 2 H 2 O 2 , 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.",

keywords = "2-Methyl-1, 3-dioxa-2, 4-diazetidine; 2, 4-Dimethyl-1, 4-diazetidine; G2 calculations; G3 calculations; CBS calculations",

author = "Gombach, \{Brendan T.\} and Knaus, \{Karen J.\}",

note = "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.",

year = "2006",

month = aug,

day = "15",

doi = "10.1016/j.theochem.2006.04.016",

language = "American English",

volume = "766",

journal = "Journal of Molecular Structure - THEOCHEM",

}

TY - JOUR

T1 - Structures and Enthalpies of methyl- and dimethyl-1,3-dioxa-2,4-diazetidine, CHsub3/subHNsub2/subOsub2/suband (CHsub3/sub)2Nsub2/subOsub2/sub. High-Level Calculations

AU - Gombach, Brendan T.

AU - Knaus, Karen J.

N1 - 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.

PY - 2006/8/15

Y1 - 2006/8/15

N2 - As a follow-up to a study of dioxadiazetidine, N 2 H 2 O 2 , 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.

AB - As a follow-up to a study of dioxadiazetidine, N 2 H 2 O 2 , 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.

KW - 2-Methyl-1

KW - 3-dioxa-2

KW - 4-diazetidine; 2

KW - 4-Dimethyl-1

KW - 4-diazetidine; G2 calculations; G3 calculations; CBS calculations

UR - https://engagedscholarship.csuohio.edu/scichem_facpub/68

UR - http://dx.doi.org/10.1016/j.theochem.2006.04.016

U2 - 10.1016/j.theochem.2006.04.016

DO - 10.1016/j.theochem.2006.04.016

M3 - Article

VL - 766

JO - Journal of Molecular Structure - THEOCHEM

JF - Journal of Molecular Structure - THEOCHEM

ER -

Structures and Enthalpies of methyl- and dimethyl-1,3-dioxa-2,4-diazetidine, CHsub3/subHNsub2/subOsub2/suband (CHsub3/sub)2Nsub2/subOsub2/sub. High-Level Calculations

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