Density Functional Theory and Experimental Study
Of DIOSPYRIN and 8-HYDROXYDIOSPYRIN
Comprehensive theoretical and experimental studies of a natural product, 8- hydroxyisodiospyrin (HDO) and Diospyrin (DO) have been carried out. A proper computational model was developed, based on correlation of experimental and theoretical data, for obtaining the electronic, spectroscopic, and thermodynamic parameters of HDO and DO. First of all the exact structure of HDO and DO are confirmed from the nice validation of theory and experiment, prior to determination of its electroactive nature. Hybrid density functional theory (DFT) at B3LYP/6-31G* level is employed for all theoretical simulations. The experimental and predicted IR and UVvis…
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Produktdetails
- ISBN: 978-3-330-33529-5
- EAN: 9783330335295
- Produktnummer: 37329861
- Verlag: LAP Lambert Academic Publishing
- Sprache: Englisch
- Erscheinungsjahr: 2019
- Seitenangabe: 100 S.
- Masse: H22.0 cm x B15.0 cm x D0.6 cm 167 g
- Abbildungen: Paperback
- Gewicht: 167
Über den Autor
Zakir Ullah - (M.phil Scholar), Institute of Chemical Sciences, University of Peshawar.
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