| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383182 | Chemical Physics Letters | 2012 | 6 Pages |
Abstract
⺠We follow electronic properties during ab initio molecular dynamics simulations. ⺠The thermal decomposition of the interesting, speculated N6 molecule is studied. ⺠Fast changes in bond orders and partial charges yield information on the mechanisms. ⺠One isomer decomposes through a retro Diels Alder mechanism not reported previously. ⺠Two other isomers decompose in a concerted mechanism.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Barak Hirshberg, R. Benny Gerber,