Conformational and vibrational studies of arachidonic acid, light and temperature effects on ATR-FTIR spectra

Arachidonic acid (AA) (cis,cis,cis,cis-5,8,11,14-Eicosatetraenoic acid) is an omega-6 polyunsaturated fatty acid (PUFA) constituent of the phospholipids of cell membranes. The conformational behavior of AA in the gas phase was investigated by means of density functional theory (DFT) using B3LYP method with 6-311++G(d,p) basis set. Theoretical calculations on the structures and infrared spectra of monomer conformers and dimer form of the most stable monomer conformer of AA were performed. Vibrational assignment of the fundamental modes was made based on calculated potential energy distribution (PED). Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR) spectrum of AA in liquid phase was recorded in the region 4000–450 cm-1. The theoretical spectrum of dimer AA in gas phase is in reasonably good agreement with the experimental liquid phase spectrum. The double bonds in unsaturated fatty acids are prone to oxidation. Oxidized PUFAs lead to adverse health effects. The effects of daylight and temperature on the oxidative stability of AA were investigated using ATR-FTIR spectroscopy. The analysis reveals that the light and thermal treatment induce cis-trans isomerization in AA. © 2018 Elsevier B.V.

Yazar Gocen T.
Bayari S.H.
Guven M.H.
Yayın Türü Article
Tek Biçim Adres https://hdl.handle.net/20.500.12628/4881
Tek Biçim Adres 10.1016/j.saa.2018.05.100
Konu Başlıkları Arachidonic acid
ATR-FTIR
DFT
Light
Oxidation
Temperature
Koleksiyonlar Araştırma Çıktıları | WoS | Scopus | TR-Dizin | PubMed | SOBİAD
Scopus İndeksli Yayınlar Koleksiyonu
WoS İndeksli Yayınlar Koleksiyonu
Dergi Adı Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Dergi Cilt Bilgisi 203
Sayfalar 263 - 272
Yayın Yılı 2018
Eser Adı
[dc.title]
Conformational and vibrational studies of arachidonic acid, light and temperature effects on ATR-FTIR spectra
Yazar
[dc.contributor.author]
Gocen T.
Yazar
[dc.contributor.author]
Bayari S.H.
Yazar
[dc.contributor.author]
Guven M.H.
Yayın Yılı
[dc.date.issued]
2018
Yayıncı
[dc.publisher]
Elsevier B.V.
Yayın Türü
[dc.type]
article
Özet
[dc.description.abstract]
Arachidonic acid (AA) (cis,cis,cis,cis-5,8,11,14-Eicosatetraenoic acid) is an omega-6 polyunsaturated fatty acid (PUFA) constituent of the phospholipids of cell membranes. The conformational behavior of AA in the gas phase was investigated by means of density functional theory (DFT) using B3LYP method with 6-311++G(d,p) basis set. Theoretical calculations on the structures and infrared spectra of monomer conformers and dimer form of the most stable monomer conformer of AA were performed. Vibrational assignment of the fundamental modes was made based on calculated potential energy distribution (PED). Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR) spectrum of AA in liquid phase was recorded in the region 4000–450 cm-1. The theoretical spectrum of dimer AA in gas phase is in reasonably good agreement with the experimental liquid phase spectrum. The double bonds in unsaturated fatty acids are prone to oxidation. Oxidized PUFAs lead to adverse health effects. The effects of daylight and temperature on the oxidative stability of AA were investigated using ATR-FTIR spectroscopy. The analysis reveals that the light and thermal treatment induce cis-trans isomerization in AA. © 2018 Elsevier B.V.
Kayıt Giriş Tarihi
[dc.date.accessioned]
2019-12-23
Açık Erişim Tarihi
[dc.date.available]
2019-12-23
Yayın Dili
[dc.language.iso]
eng
Konu Başlıkları
[dc.subject]
Arachidonic acid
Konu Başlıkları
[dc.subject]
ATR-FTIR
Konu Başlıkları
[dc.subject]
DFT
Konu Başlıkları
[dc.subject]
Light
Konu Başlıkları
[dc.subject]
Oxidation
Konu Başlıkları
[dc.subject]
Temperature
Haklar
[dc.rights]
info:eu-repo/semantics/closedAccess
ISSN
[dc.identifier.issn]
1386-1425
İlk Sayfa Sayısı
[dc.identifier.startpage]
263
Son Sayfa Sayısı
[dc.identifier.endpage]
272
Dergi Adı
[dc.relation.journal]
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Dergi Cilt Bilgisi
[dc.identifier.volume]
203
Tek Biçim Adres
[dc.identifier.uri]
https://dx.doi.org/10.1016/j.saa.2018.05.100
Tek Biçim Adres
[dc.identifier.uri]
https://hdl.handle.net/20.500.12628/4881
Görüntülenme Sayısı ( Şehir )
Görüntülenme Sayısı ( Ülke )
Görüntülenme Sayısı ( Zaman Dağılımı )
Görüntülenme
25
09.12.2022 tarihinden bu yana
İndirme
1
09.12.2022 tarihinden bu yana
Son Erişim Tarihi
10 Şubat 2024 00:27
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Tıklayınız
spectrum liquid monomer investigated effects experimental unsaturated double Arachidonic agreement reasonably theoretical 4000–450 region recorded (ATR-FTIR) Infrared Transform Fourier health Elsevier isomerization cis-trans induce treatment thermal reveals oxidation analysis spectroscopy ATR-FTIR stability oxidative temperature daylight
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