TY - JOUR
T1 - Organic Chlorate and Perchlorate Derivatives as High Energy Materials: High-Level Computations on Methyl Chlorate and Methyl Perchlorate
AU - Brunswick, Sara L.
N1 - Brunswick, S. L.; Ball, D. W. Organic chlorate and perchlorate derivatives as high energy materials: High-level computations on methyl chlorate and methyl perchlorate. Journal of Molecular Structure: THEOCHEM 2008, 866, 1-4.
PY - 2008/10/15
Y1 - 2008/10/15
N2 - Although chlorate and perchlorate are well known as oxidizers, the study of organic chlorate and perchlorate compounds as potential high energy materials has not been explored. Here, we present molecular properties, including enthalpies of formation and decomposition, of methyl chlorate and methyl perchlorate. Both isomers of methyl chlorate – the Cl-bonded and the O-bonded – were examined.
AB - Although chlorate and perchlorate are well known as oxidizers, the study of organic chlorate and perchlorate compounds as potential high energy materials has not been explored. Here, we present molecular properties, including enthalpies of formation and decomposition, of methyl chlorate and methyl perchlorate. Both isomers of methyl chlorate – the Cl-bonded and the O-bonded – were examined.
KW - G2 calculations; G3 calculations; High energy materials; Methyl chlorate; Methyl perchlorate
UR - https://engagedscholarship.csuohio.edu/scichem_facpub/80
UR - http://dx.doi.org/10.1016/j.theochem.2008.07.022
U2 - 10.1016/j.theochem.2008.07.022
DO - 10.1016/j.theochem.2008.07.022
M3 - Article
VL - 866
JO - Journal of Molecular Structure - THEOCHEM
JF - Journal of Molecular Structure - THEOCHEM
ER -