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Ab initio and density functional theory calculations of molecular structure and vibrational spectrum of ethyl azidoacetate |
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| Authors: | B J Costa Cabral and M L Costa |
| Institution: | a Centro de Física da Matéria Condensada da Universidade de Lisboa. Av. Professor Gama Pinto 2, 1699 Lisboa, Portugal b Departamento de Química e Bioquímica, Faculdade de Ciências da Universidade de Lisboa, Rua ErnestoVasconcelos, Edifício C1,1700 Lisboa, Portugal c CeFITec-Departamento de Física, Faculdade de Ciências e Tecnologia da Universidade Nova de Lisboa, Quinta da Torre, 2825 Monte da Caparica, Portugal |
| Abstract: | Here we report ab initio and density functional results for molecular properties of ethyl azidoacetate (N3CH2COOC2H5) and for the corresponding singly ionized structure (N3CH2COOC2H5+). Ab initio ionization energies based on Koopmans’ theorem are in excellent agreement with the experimental data from ultraviolet photoelectron spectroscopy. DFT adiabatic energy differences between neutral and ionized structures are very sensitive to electronic correlation effects and are not in very good agreement with experiment. The results for the structure and vibrational frequencies are compared with the experimental data of related molecular structures. |
| Keywords: | Ethyl azidoacetate Ab initio calculations Density functional theory |
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