Calculated structures and heats of formation of some predicted C,N, O,F molecules |
| |
| Authors: | Politzer Peter Lane Pat Sjoberg Per Grice M Edward Shechter Harold |
| |
| Institution: | (1) Department of Chemistry, University of New Orleans, 70148 New Orleans, Louisiana;(2) Department of Chemistry, Ohio State University, Columbus, Ohio |
| |
| Abstract: | Twelve molecules containing only C, N, O, and F, which are of interest in the context of energetic materials, were found to have true local energy minima at the HF/6-31G* computational level. Both HF/6-31G* and MP2/6-31G* geometries are presented. A density functional procedure was used to find gas phase heats of formation. These are strongly positive for most of the molecules. The nitroso group significantly increases  H
o
f.25 C
compared to the nitro analogue. |
| |
| Keywords: | Structures heats of formation density functional method NO2 derivatives |
| 本文献已被 SpringerLink 等数据库收录！ |
|
