DFT CALCULATION AND RAMAN SPECTROSCOPY STUDIES OF α-LINOLENIC ACID

Detalhes bibliográficos
Autor(a) principal: Peng,Heng
Data de Publicação: 2021
Outros Autores: Hou,Hua-Yi, Chen,Xiang-Bai
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422021000800929
Resumo: Density functional theory (DFT) calculation and Raman scattering experiment have been applied to investigate an important essential fatty acid, α-linolenic acid (ALA). The DFT calculation was performed with geometry optimization and harmonic vibration using B3LYP functions with polarized 6-311+G(d,p) basis. The DFT calculated vibrational modes of ALA molecule are in excellent agreement with the Raman experimental results. A complete vibrational modes assignment is provided on the basis of potential energy distribution calculation. In addition, the DFT calculation and Raman experiment indicate that the relative intensity ratio of two characteristic modes at 1660 cm-1 and 1440 cm-1 is correlated with the number of C=C double bond in the acid chain, which may provide a simple and convenient method to differentiate ALA with other types of unsaturated fatty acids. Furthermore, the Mulliken atomic charge distribution and frontier molecular orbitals of ALA molecule were calculated.
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spelling DFT CALCULATION AND RAMAN SPECTROSCOPY STUDIES OF α-LINOLENIC ACIDα-Linolenic acidDFT calculationRaman spectroscopyatomic charge distributionfrontier molecular orbitalDensity functional theory (DFT) calculation and Raman scattering experiment have been applied to investigate an important essential fatty acid, α-linolenic acid (ALA). The DFT calculation was performed with geometry optimization and harmonic vibration using B3LYP functions with polarized 6-311+G(d,p) basis. The DFT calculated vibrational modes of ALA molecule are in excellent agreement with the Raman experimental results. A complete vibrational modes assignment is provided on the basis of potential energy distribution calculation. In addition, the DFT calculation and Raman experiment indicate that the relative intensity ratio of two characteristic modes at 1660 cm-1 and 1440 cm-1 is correlated with the number of C=C double bond in the acid chain, which may provide a simple and convenient method to differentiate ALA with other types of unsaturated fatty acids. Furthermore, the Mulliken atomic charge distribution and frontier molecular orbitals of ALA molecule were calculated.Sociedade Brasileira de Química2021-08-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422021000800929Química Nova v.44 n.8 2021reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.21577/0100-4042.20170749info:eu-repo/semantics/openAccessPeng,HengHou,Hua-YiChen,Xiang-Baieng2021-09-24T00:00:00Zoai:scielo:S0100-40422021000800929Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2021-09-24T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv DFT CALCULATION AND RAMAN SPECTROSCOPY STUDIES OF α-LINOLENIC ACID
title DFT CALCULATION AND RAMAN SPECTROSCOPY STUDIES OF α-LINOLENIC ACID
spellingShingle DFT CALCULATION AND RAMAN SPECTROSCOPY STUDIES OF α-LINOLENIC ACID
Peng,Heng
α-Linolenic acid
DFT calculation
Raman spectroscopy
atomic charge distribution
frontier molecular orbital
title_short DFT CALCULATION AND RAMAN SPECTROSCOPY STUDIES OF α-LINOLENIC ACID
title_full DFT CALCULATION AND RAMAN SPECTROSCOPY STUDIES OF α-LINOLENIC ACID
title_fullStr DFT CALCULATION AND RAMAN SPECTROSCOPY STUDIES OF α-LINOLENIC ACID
title_full_unstemmed DFT CALCULATION AND RAMAN SPECTROSCOPY STUDIES OF α-LINOLENIC ACID
title_sort DFT CALCULATION AND RAMAN SPECTROSCOPY STUDIES OF α-LINOLENIC ACID
author Peng,Heng
author_facet Peng,Heng
Hou,Hua-Yi
Chen,Xiang-Bai
author_role author
author2 Hou,Hua-Yi
Chen,Xiang-Bai
author2_role author
author
dc.contributor.author.fl_str_mv Peng,Heng
Hou,Hua-Yi
Chen,Xiang-Bai
dc.subject.por.fl_str_mv α-Linolenic acid
DFT calculation
Raman spectroscopy
atomic charge distribution
frontier molecular orbital
topic α-Linolenic acid
DFT calculation
Raman spectroscopy
atomic charge distribution
frontier molecular orbital
description Density functional theory (DFT) calculation and Raman scattering experiment have been applied to investigate an important essential fatty acid, α-linolenic acid (ALA). The DFT calculation was performed with geometry optimization and harmonic vibration using B3LYP functions with polarized 6-311+G(d,p) basis. The DFT calculated vibrational modes of ALA molecule are in excellent agreement with the Raman experimental results. A complete vibrational modes assignment is provided on the basis of potential energy distribution calculation. In addition, the DFT calculation and Raman experiment indicate that the relative intensity ratio of two characteristic modes at 1660 cm-1 and 1440 cm-1 is correlated with the number of C=C double bond in the acid chain, which may provide a simple and convenient method to differentiate ALA with other types of unsaturated fatty acids. Furthermore, the Mulliken atomic charge distribution and frontier molecular orbitals of ALA molecule were calculated.
publishDate 2021
dc.date.none.fl_str_mv 2021-08-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422021000800929
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422021000800929
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.21577/0100-4042.20170749
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Sociedade Brasileira de Química
publisher.none.fl_str_mv Sociedade Brasileira de Química
dc.source.none.fl_str_mv Química Nova v.44 n.8 2021
reponame:Química Nova (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Química Nova (Online)
collection Química Nova (Online)
repository.name.fl_str_mv Química Nova (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv quimicanova@sbq.org.br
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