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 azidoformate and ethyl azidoformate
- Citation:
- Santos, J. P., M. L. Costa, and F. Parente. "Theoretical study of the molecular properties of methyl azidoformate and ethyl azidoformate." Journal of Molecular Structure: THEOCHEM 639 (2003): 109-115.
Abstract:
Ab initio calculations have been performed to study the methyl azidoformate (N3COOCH3) and the ethyl azidoformate (N3COOCH2CH3). Several molecular properties, such as conformational equilibrium, optimal geometry, and vibrational frequencies, have been computed for these molecules. Ionization energies based on Koopman's theorem were also computed.
Notes:
doi:10.1016/S0166-1280(03)00603-1JPS-Ref15