José Paulo Santos
Professor Catedrático do Departamento de Física da FCT/UNL
DF - FCT NOVA, Quinta da Torre, 2829 -516 MONTE DA CAPARICA , PORTUGAL (email)
Theoretical study of the molecular properties of methyl 2-azidopropionate and methyl 3-azidopropionate
- Citation:
- Pinto, R. M., A. A. Dias, and M. L. Costa. "Theoretical study of the molecular properties of methyl 2-azidopropionate and methyl 3-azidopropionate." Journal of Molecular Structure: THEOCHEM 894 (2009): 80-87.
Abstract:
An extensive conformational analysis was carried at ab initio and DFT levels of theory on two molecules - methyl 2-azidopropionate (N3CH3CHCOOCH3) and methyl 3-azidopropionate (N3CH2CH2COOCH3). In each case, the lowest energy conformers were characterized and the energy barriers between them were estimated. Ionization energies and vibrational frequencies were also computed, in order to support future spectroscopic studies with ultraviolet photoelectron spectroscopy (UVPES) and matrix isolation infrared spectroscopy (Matrix Isolation FTIR).
Notes:
doi: DOI: 10.1016/j.theochem.2008.10.007Webpage CFA-FCTUNL