Chlorates and perchlorates as potential high-energy materials: chlorate- and perchlorate-substituted methanes.

ABSTRACT: The structures and properties of thirty-three of the thirty-four possible chlorato-Cl-, chlorato-O- and perchlorato-derivatives of methane have been computed using the range-separated hybrid generalized gradient approximation density functional method ωB97X-D with the 6-311+G(2d,p) basis set. These results indicate that the chlorato-O-substituent confers more stability to a molecule than does the chlorato-Cl-substituent; the perchlorato-substituent is approximately intermediate in this regard when decomposition energies are calculated. The C-Cl bond lengths in the chlorato-Cl-substituents generally elongate and the C-O distances in the chlorato-O- and perchlorato-substituents tend to shorten as the number of chlorate/perchlorate substituents increases. In addition, as the C-O bond shortens

SUBMITTER: McArthur AG 

PROVIDER: S-EPMC6806408 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature