Yıl 2016, Cilt 20 , Sayı 3, Sayfalar 543 - 558 2016-12-01

Vibrational spectral analysis and theoretical ınvestıgatıon on the molecular structure of ACACETIN (5,7-dihydroxy-4'-methoxyflavone)
ACACETIN’İN (5,7-dihydroxy-4'-methoxyflavone) moleküler yapisinda titreşimsel spektral analizler ve teorik inceleme

Tevfik Raci Sertbakan [1] , Ökkeş Gözdaş [2]


Acacetin (5,7-dihydroxy-4'-methoxyflavone) which is naturally a flavone compounds presents in plants, has anti-cancer and anti-inflammatory activities. Neuroinflammation is thought to be one of the major pathological mechanisms responsible for Parkinson's disease (PD), and has been a primary target in the development of treatment for PD. In this study, conformational search of the acacetin molecule has been performed. The FT-IR spectrum of this compound was recorded in the region 4000–400 cm-1. The FT-Raman spectrum was also recorded in the region 3500–50 cm-1. Vibrational frequencies of the title compound have been calculated by B3LYP with cc-pVDZ and cc-pVTZ basis sets. The calculations were performed at DFT levels by using Gaussian 09W program package, by invoking gradient geometry optimization. The calculated geometric parameters and vibrational frequencies were analyzed and compared with obtained experimental results.

Bitkilerde doğal olarak mevcut bir flavon bileşiğiolan Acacetin (5,7-dihydroxy-4'-methoxyflavone) anti-kanser ve anti-iltihap aktivitelere sahiptir. Nöroiltihabın Parkinson hastaları (PD) için güvenilir başlıca patolojik meknizmalardan biri olduğu düşünülmektedir ve PD için tedavi gelişiminde bir ana hedef olmuştur. Bu çalışmada, acacetinin molekülünün konformasyon araştırması yapılmıştır. Bu bileşiğin FT-IR spektrumu  4000–400 cm-1 bölgesinde kaydedilmiştir. FT-Raman spektrumu da 3500–50 cm-1 bölgesinde kaydedilmiştir. Başlık bileşiğinin titreşim frekansları B3LYP metodu cc-pVDZ ve cc-pVTZ temel setlerinde hesaplanmıştır. Bu hesaplamalar, gradyent geometri optimizasyonu yardımıyla Gaussian 09W paket programı kullanılarak DFT seviyelerinde gerçekleşmiştir. Titreşim frekanslarının ve geometrik parametrelerin hesaplamaları analiz edilmiş ve deneysel sonuçlar ile karşılaştırılmıştır.   

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Konular Mühendislik
Yayımlanma Tarihi Aralık 2016
Bölüm Araştırma Makalesi
Yazarlar

Yazar: Tevfik Raci Sertbakan

Yazar: Ökkeş Gözdaş

Tarihler

Başvuru Tarihi : 29 Mart 2016
Kabul Tarihi : 1 Ağustos 2016
Yayımlanma Tarihi : 1 Aralık 2016

Bibtex @araştırma makalesi { saufenbilder270011, journal = {Sakarya University Journal of Science}, issn = {1301-4048}, eissn = {2147-835X}, address = {}, publisher = {Sakarya Üniversitesi}, year = {2016}, volume = {20}, pages = {543 - 558}, doi = {10.16984/saufenbilder.67441}, title = {Vibrational spectral analysis and theoretical ınvestıgatıon on the molecular structure of ACACETIN (5,7-dihydroxy-4'-methoxyflavone)}, key = {cite}, author = {Sertbakan, Tevfik Raci and Gözdaş, Ökkeş} }
APA Sertbakan, T , Gözdaş, Ö . (2016). Vibrational spectral analysis and theoretical ınvestıgatıon on the molecular structure of ACACETIN (5,7-dihydroxy-4'-methoxyflavone). Sakarya University Journal of Science , 20 (3) , 543-558 . DOI: 10.16984/saufenbilder.67441
MLA Sertbakan, T , Gözdaş, Ö . "Vibrational spectral analysis and theoretical ınvestıgatıon on the molecular structure of ACACETIN (5,7-dihydroxy-4'-methoxyflavone)". Sakarya University Journal of Science 20 (2016 ): 543-558 <http://www.saujs.sakarya.edu.tr/tr/issue/25594/270011>
Chicago Sertbakan, T , Gözdaş, Ö . "Vibrational spectral analysis and theoretical ınvestıgatıon on the molecular structure of ACACETIN (5,7-dihydroxy-4'-methoxyflavone)". Sakarya University Journal of Science 20 (2016 ): 543-558
RIS TY - JOUR T1 - Vibrational spectral analysis and theoretical ınvestıgatıon on the molecular structure of ACACETIN (5,7-dihydroxy-4'-methoxyflavone) AU - Tevfik Raci Sertbakan , Ökkeş Gözdaş Y1 - 2016 PY - 2016 N1 - doi: 10.16984/saufenbilder.67441 DO - 10.16984/saufenbilder.67441 T2 - Sakarya University Journal of Science JF - Journal JO - JOR SP - 543 EP - 558 VL - 20 IS - 3 SN - 1301-4048-2147-835X M3 - doi: 10.16984/saufenbilder.67441 UR - https://doi.org/10.16984/saufenbilder.67441 Y2 - 2016 ER -
EndNote %0 Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vibrational spectral analysis and theoretical ınvestıgatıon on the molecular structure of ACACETIN (5,7-dihydroxy-4'-methoxyflavone) %A Tevfik Raci Sertbakan , Ökkeş Gözdaş %T Vibrational spectral analysis and theoretical ınvestıgatıon on the molecular structure of ACACETIN (5,7-dihydroxy-4'-methoxyflavone) %D 2016 %J Sakarya University Journal of Science %P 1301-4048-2147-835X %V 20 %N 3 %R doi: 10.16984/saufenbilder.67441 %U 10.16984/saufenbilder.67441
ISNAD Sertbakan, Tevfik Raci , Gözdaş, Ökkeş . "Vibrational spectral analysis and theoretical ınvestıgatıon on the molecular structure of ACACETIN (5,7-dihydroxy-4'-methoxyflavone)". Sakarya University Journal of Science 20 / 3 (Aralık 2016): 543-558 . https://doi.org/10.16984/saufenbilder.67441
AMA Sertbakan T , Gözdaş Ö . Vibrational spectral analysis and theoretical ınvestıgatıon on the molecular structure of ACACETIN (5,7-dihydroxy-4'-methoxyflavone). SAUJS. 2016; 20(3): 543-558.
Vancouver Sertbakan T , Gözdaş Ö . Vibrational spectral analysis and theoretical ınvestıgatıon on the molecular structure of ACACETIN (5,7-dihydroxy-4'-methoxyflavone). Sakarya University Journal of Science. 2016; 20(3): 558-543.