Abstract
The structural stability of halocarbonyl azides CXO-NNN (X=F, Cl and Br) was investigated by DFT and MP2 calculations using the 6-311++G** basis set. From the calculations, the molecules were found to have an s-cis⇔s-trans conformational equilibrium with cis being the lower-energy form. Full energy optimizations were carried out for the transition states and the minima at the B3LYP/6-311++G** and MP2/6-311++G** levels, from which the rotational barriers were calculated to be of the order 8-10 kcal mol-1. The vibrational frequencies were computed at the DFT-B3LYP level and the vibrational assignments for the normal modes of the stable conformers were made on the basis of normal coordinate calculations.
| Original language | English |
|---|---|
| Pages (from-to) | 124-133 |
| Number of pages | 10 |
| Journal | Journal of Molecular Modeling |
| Volume | 9 |
| Issue number | 2 |
| DOIs | |
| State | Published - 2003 |
Keywords
- Bromocarbonyl azide
- Chlorocarbonyl azide
- Fluorocarbonyl azide
- Rotational barriers
- Vibrational spectra and assignments
ASJC Scopus subject areas
- Catalysis
- Computer Science Applications
- Physical and Theoretical Chemistry
- Organic Chemistry
- Computational Theory and Mathematics
- Inorganic Chemistry