Ab initio and density functional theory calculations of molecular structure and vibrational spectrum of ethyl azidoacetate期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Ab initio and density functional theory calculations of molecular structure and vibrational spectrum of ethyl azidoacetate

Authors:	B. J. Costa Cabral and M. L. Costa

Affiliation:	^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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