Abstract
The structure and conformational stability of formyl azide CHO-NNN and methyl azide CH3-NNN were investigated using DFT-B3LYP and ab initio MP2 calculations. The calculations were carried out using 6-311++G** basis set. From the calculation formyl azide was predicted to exist predominantly in the planar cis conformation. The potential functions for internal rotation in each of the molecules were determined at the two levels. The three-fold barrier of the methyl group in methyl azide was calculated at MP/6-311++G** level to be of about 0.7 kcal/mol in good agreement with experimental value obtained from microwave study. The vibrational wavenumbers were computed at B3LYP/6-311++G** level for the two molecules. Normal coordinate calculations were carried out and potential energy distributions (PED) among symmetry coordinates of the normal modes were calculated for the molecules.
| Original language | English |
|---|---|
| Pages (from-to) | 89-97 |
| Number of pages | 9 |
| Journal | Journal of Molecular Structure: THEOCHEM |
| Volume | 583 |
| Issue number | 1-3 |
| DOIs | |
| State | Published - 19 Apr 2002 |
Bibliographical note
Funding Information:The author gratefully acknowledges the support of this work by King Fahd University of Petroleum and Minerals through grant CY/Vibration/194. The author thanks professor James R. Durig for his inspiration and also thanks Mr Yahya Oloriegbe for his assistance throughout the research project.
Keywords
- Ab initio
- Formyl azide
- Methyl azide
- Normal coordinate analysis
- Rotational barrier
- Vibrational assignment
ASJC Scopus subject areas
- Biochemistry
- Condensed Matter Physics
- Physical and Theoretical Chemistry