Theoretical study of the molecular properties of methyl 2-azidopropionate and methyl 3-azidopropionate

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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). (C) 2008 Elsevier B.V. All rights reserved.
Original languageUnknown
Pages (from-to)80-87
JournalJournal Of Molecular Structure-Theochem
Issue number1-3
Publication statusPublished - 1 Jan 2009

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