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DFT/QTAIM analysis of favipiravir adsorption on pristine and silicon doped C20 fullerenes by Özgür Alver; Cemal Parlak; Yunusa Umar; Ponnadurai Ramasami is a Chemistry article available to read on EtoBox.

What is DFT/QTAIM analysis of favipiravir adsorption on pristine and silicon doped C20 fullerenes about?

Fullerenes have received attentions due to their versatile properties. Molecular structures and electronic properties namely binding energy, band gap, electrophilicity index and molecular topological analysis were studied for undoped and silicon doped C 20 fullerenes and favipiravir in order to search for possible application of the systems as drug delivery vehicles. Density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) were used for the research. Molecular structures having the interaction edges of SiC 19 ... OH in water and SiC 19 ...C=O in gas phase were found as those most stable with binding energies of -57.28 kcal/mol and -43.46 kcal/mol correspondingly. The results and parameters found in this research may provide additional insights into drug delivery systems.

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Author

Özgür Alver; Cemal Parlak; Yunusa Umar; Ponnadurai Ramasami

Publisher

Walter de Gruyter GmbH & Co. KG; Walter de Gruyter GmbH (ISSN 0792-1241)

Published

2019

Language

EN

Field

Chemistry (Physical Sciences)