title: Isolation, characterization, spectroscopic properties and quantum chemical computations of an important phytoalexin resveratrol as antioxidant component from Vitis labrusca L. and their chemical compositions.
abstract: In this study, isolation and characterization of trans-resveratrol (RES) as an antioxidant compound were carried out from VLE, VLG and VLS. Furthermore, antioxidant activities were evaluated by using six different methods. Finally, total phenolic, flavonoid, ascorbic acid, anthocyanin, lycopene, β-carotene and vitamin E contents were carried out. In addition, the FT-IR, (13)C and (1)H NMR chemical shifts and UV-vis. spectra of trans-resveratrol were experimentally recorded. Quantum chemical computations such as the molecular geometry, vibrational frequencies, UV-vis. spectroscopic parameters, HOMOs-LUMOs energies, molecular electrostatic potential (MEP), natural bond orbitals (NBO) and nonlinear optics (NLO) properties of title molecule have been calculated by using DFT/B3PW91 method with 6-311++G(d,p) basis set in ground state for the first time. The obtained results show that the calculated spectroscopic data are in a good agreement with experimental data.
authors: Vocational High School of Health Services, Department of Medical Services and Techniques, Giresun University, Giresun, Turkey. Electronic address: aytac.guder@giresun.edu.tr.
authors: Aytaç
authors: A
authors: Güder
authors: Faculty of Art and Sciences, Department of Chemistry, Ondokuz Mayis University, Samsun, Turkey.
authors: Halil
authors: H
authors: Korkmaz
authors: Vocational High School of Health Services, Department of Medical Services and Techniques, Giresun University, Giresun, Turkey.
authors: Halil
authors: H
authors: Gökce
authors: Faculty of Medicine, Department of Biophysics, Giresun University, Giresun, Turkey.
authors: Yelda Bingöl
authors: YB
authors: Alpaslan
authors: Vocational High School of Health Services, Department of Medical Services and Techniques, Giresun University, Giresun, Turkey.
authors: Gökhan
authors: G
authors: Alpaslan
mesh_terms: D000975:Antioxidants / Q000737:chemistry* / Q000302:isolation & purification / Q000494:pharmacology; D015227:Lipid Peroxidation / Q000187:drug effects; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D011789:Quantum Theory; D000077185:Resveratrol; D012717:Sesquiterpenes / Q000737:chemistry* / Q000302:isolation & purification / Q000494:pharmacology; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013267:Stilbenes / Q000737:chemistry* / Q000302:isolation & purification / Q000494:pharmacology; D027843:Vitis / Q000737:chemistry*; D000094162:Phytoalexins
chemical_list: D000975:Antioxidants; D012717:Sesquiterpenes; D013267:Stilbenes; D000077185:Resveratrol; D000094162:Phytoalexins
keywords: Antioxidant properties; Chromatography; DFT/B3PW91; Spectroscopic studies; trans-Resveratrol