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Title: Theoretical calculations and structural and electronic properties of isoflavanes: arvensan and isosativan
Authors: Onay, M.
Onay, A. K.
Keywords: density functional method (DFT)
semi-empirical method
Issue Date: 2016
Publisher: Int Soc Horticultural Science
Source: International Symposium on Biotechnology and other Omics in Vegetable Science -- APR 29-MAY 02, 2012 -- Antalya, TURKEY
Series/Report no.: Acta Horticulturae
Abstract: In this study, the structural and conformational analysis of the O-substitute derivatives of isoflavanes were investigated and explained according to theoretical results. Isoflavanes attracted much attention due to their many health benefits. They have protection properties against breast cancer, heart disease and prostate cancer. Isoflavanes are secondary metabolites of plants and vegetables and they are present in foods as the form of glucosides. The structural and electronic properties of arvensan and isosativan were investigated computationally by performing the molecular mechanics (MM+ force field), the semi-empirical self-consistent-field molecular- orbital (AM1) calculations. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were calculated by means of density functional theory (B3LYP) and ab initio (HF) methods with the 6-31G basis set. They were carried out using HyperChem 7.5 and Gaussian 03 program package.
ISBN: 978-94-62611-34-4
ISSN: 0567-7572
Appears in Collections:Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
Öğrenci Yayınları / Students' Publications

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