Investigation of detection and adsorption properties of β-propiolactone with silicon and aluminum doped fullerene C60 using density functional theory
Articles > Article · 2020
Authors: Cemal PARLAK, Mustafa TEPE, Ozge Baglayan, Ozgur Alver
Journal of Molecular Structure, Journal Indexed in SCI Expanded, International, WoS, 2020, vol 1217, pp 128346-128346
DOI: 10.1016/j.molstruc.2020.128346
Summary
beta-propiolactone (BPL) appears as an important element of many medicinal applications particularly in the production of vaccines. Since it also shows some carcinogenic properties, the controlled usage of BPL in every step of the production of new substances extra attention must be paid. In this work, based on the density functional theory (DFT), the adsorption properties of BPL between silicon/aluminum doped fullerenes were examined. The results of the investigations showed that aluminum doped fullerenes more strongly interacts with BPL and the water media as solvent strongly effects the charge mobility of the examined system leading different level of sensitivity to the presence of BPL of the examined fullerene cages. (C) 2020 Elsevier B.V. All rights reserved.