CFA FCT/UNL is one of the two scientific groups of Centro de Física Atómica (CFA). Most of its members belong to Faculdade de Ciências e Tecnologia da Universidade Nova de Lisboa (FCTUNL).
Theoretical study of the molecular properties of methyl 2-azidopropionate and methyl 3-azidopropionate
| Title | Theoretical study of the molecular properties of methyl 2-azidopropionate and methyl 3-azidopropionate |
| Publication Type | Journal Article |
| Year of Publication | 2009 |
| Authors | Pinto, R. M., Dias A. A., and Costa M. L. |
| Journal | Journal of Molecular Structure: THEOCHEM |
| Volume | 894 |
| Pagination | 80-87 |
| ISBN Number | 0166-1280 |
| Keywords | Ab initio, Methyl 2-azidopropionate, Methyl 3-azidopropionate |
| 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). |
| URL | http://www.sciencedirect.com/science/article/B6TGT-4TPHRHP-2/2/bf3660141ac174abe19b12316c4366b3 |
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