Naringenin’in Çözücü Ortamlardaki Yapısal-Spektroskopik Özellikleri ve Antioksidan Aktivite Çalışmaları

Öz

Bu çalışmada, naringenin yapısal ve spektroskopik özellikleri üzerine çözücü etkileri araştırılmıştır. Naringenin’in geometrik parametreleri hesaplanmış ve deneysel X-ışını kristalografik verisi ile karşılaştırılmıştır. Ek olarak, çözücü ortamında optimize edilmiş yapılar elde edilerek, çözücülerin geometrik parametreler üzerindeki etkileri belirlendi. Vakumda ve çözücü ortamlarda elde edilen titreşim modları deneysel IR spektrumu ile karşılaştırıldı. Ayrıca, HOMO-LUMO enerjileri ve kimyasal reaktivite de belirlendi. Naringenin antioksidan aktivitesi, -OH gruplarından hidrojen atomu soyutlaması ile araştırıldı. Bağ ayrışma entalpileri hesaplandı ve bu sürecin naringenin antioksidan aktivitesinin ana mekanizması olması gerektiği belirlendi. Hesaplama sonuçlarına göre şaşırtıcı bir şekilde, DMSO'da naringenin BDE değerlerinin önemli ölçüde azaldığı ve dolayısıyla antioksidan aktivitenin diğer ortamlara göre arttığı belirlendi.

Anahtar Kelimeler

• Naringenin,Çözücü Etkileri,YFT,Kimyasal reaktivite

Structural-Spectroscopic Properties and Antioxidant Activity Studies of Naringenin in Solvent Media

Öz

In this study, solvent effects on the structural and spectroscopic properties of the naringenin have been investigated. Geometric parameters were calculated and were compared with the experimental X-ray crystallographic data. In addition, optimized structures were obtained in solvent media and the solvents effects on geometric parameters were determined. Vibrational modes obtained in the vacuum and in solvent environments were compared with the experimental IR spectrum. Furthermore, the HOMO-LUMO energies and chemical reactivity were also determined. Antioxidant activity of naringenin has been investigated with hydrogen atom abstraction from −OH groups. The bond dissociation enthalpies have been calculated and it is determined that this process should be the main mechanism for the antioxidant activity of naringenin. According to the calculation results, surprisingly, it has been found that in DMSO, BDE values of naringenin are significantly reduced and thus antioxidant activity is increased compared to other media.

Anahtar Kelimeler

• Naringenin,Solvent effects,DFT,Chemical reactivity

Kaynakça

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