Abstract
In this study, certain theoretical properties of six flavonoles-glucosides, and their
tautomers (Table 1) such as stability, reactivity, geometry, nucleophilicity, possible Hbonds, and energy have been calculated by MOPAC2012 packet program [1] at the Restricted Hartree-Fock level using both PM6 and PM7 semi-empirical SCF-MO methods to understand the basic principles to understand their antioxidant behaviors [2].
Keywords
References
- J. Stewart MOPAC2012, Stewart Computational Chemistry, Version 14.128W, 2012.
- N. Masuoka, M. Matsuda and I. Kubo, Food. Chem., 131, 541-545, 2012.
Abstract
Bu çalısmada, altı flavonol-glikozit ve tautomerlerinin (Tablo 1) kararlılık, reaktivite, geometri, nükleofilisite, muhtemel H-bağları ve enerji gibi bazı teorik özellikleri MOPAC 2012 paket programı ile [1] PM6 ve PM7 yarı deneysel SCF-MO metotları kullanılarak ve bu maddelerin antioksidan davranıslarını anlamak için hesaplanmıstır [2].
Keywords
References
- J. Stewart MOPAC2012, Stewart Computational Chemistry, Version 14.128W, 2012.
- N. Masuoka, M. Matsuda and I. Kubo, Food. Chem., 131, 541-545, 2012.
Details
| Primary Language | English |
|---|---|
| Journal Section | MEETING ABSTRACTS |
| Authors | |
| Publication Date | January 30, 2015 |
| Submission Date | January 27, 2015 |
| Published in Issue | Year 2015 Volume: 2 Issue: 2 |
