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

Maria de Lourdes Santos Lourenço Costa; António Alberto Dias

doi:10.1016/j.theochem.2008.10.007

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

Maria de Lourdes Santos Lourenço Costa, António Alberto Dias

DF – Departamento de Física

Research output: Contribution to journal › Article

2 Citations (Scopus)

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). (C) 2008 Elsevier B.V. All rights reserved.

Original language	Unknown
Pages (from-to)	80-87
Journal	Journal Of Molecular Structure-Theochem
Volume	894
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2008.10.007
Publication status	Published - 1 Jan 2009

Cite this

Costa, M. D. L. S. L., & Dias, A. A. (2009). Theoretical study of the molecular properties of methyl 2-azidopropionate and methyl 3-azidopropionate. Journal Of Molecular Structure-Theochem, 894(1-3), 80-87. https://doi.org/10.1016/j.theochem.2008.10.007

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title = "Theoretical study of the molecular properties of methyl 2-azidopropionate and 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). (C) 2008 Elsevier B.V. All rights reserved.",

keywords = "Ab, density, infrared-spectroscopy, ethyl, isolation, 2-azidopropionate, photoelectron-spectroscopy, carbonic-anhydrase, thermal-decomposition, Methyl, ultraviolet, initio, azidoformate, atom, human, 3-azidopropionate, azide",

author = "Costa, {Maria de Lourdes Santos Louren{\cc}o} and Dias, {Ant{\'o}nio Alberto}",

year = "2009",

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doi = "10.1016/j.theochem.2008.10.007",

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volume = "894",

pages = "80--87",

journal = "Journal Of Molecular Structure-Theochem",

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T1 - Theoretical study of the molecular properties of methyl 2-azidopropionate and methyl 3-azidopropionate

AU - Costa, Maria de Lourdes Santos Lourenço

AU - Dias, António Alberto

PY - 2009/1/1

Y1 - 2009/1/1

N2 - 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.

AB - 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.

KW - Ab

KW - density

KW - infrared-spectroscopy

KW - ethyl

KW - isolation

KW - 2-azidopropionate

KW - photoelectron-spectroscopy

KW - carbonic-anhydrase

KW - thermal-decomposition

KW - Methyl

KW - ultraviolet

KW - initio

KW - azidoformate

KW - atom

KW - human

KW - 3-azidopropionate

KW - azide

U2 - 10.1016/j.theochem.2008.10.007

DO - 10.1016/j.theochem.2008.10.007

M3 - Article

VL - 894

SP - 80

EP - 87

JO - Journal Of Molecular Structure-Theochem

JF - Journal Of Molecular Structure-Theochem

SN - 0166-1280

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ER -

Access to Document

10.1016/j.theochem.2008.10.007