Chlorates and perchlorates as potential high-energy materials: chlorate- and perchlorate-substituted methanes
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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2019-10-01
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| Series: | Heliyon |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844019363467 |