DFT CALCULATION AND RAMAN SPECTROSCOPY STUDIES OF α-LINOLENIC ACID
Autor(a) principal: | |
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Data de Publicação: | 2021 |
Outros Autores: | , |
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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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 |
_version_ |
1750318121458073600 |