Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study
نویسندگان
چکیده
Chemical warfare agents (CWAs) are highly poisonous and their presence may cause diverse effects not only on living organisms but also environment. Therefore, detection removal in a short time span is very important. In this regard, here the utility of graphdiyne (GDY) nanoflake studied theoretically as an electrochemical sensor material for hazardous CWAs including A-230, A-232, A-234. Herein, we explain phenomenon adsorption A-series GDY within density functional theory (DFT) framework. The characterisation based optimised geometries, BSSE-corrected energies, SAPT0, RDG, FMO, CHELPG charge transfer, QTAIM UV-Vis analyses. calculated counterpoise energies reported complexes range from − 13.70 to 17.19 kcal mol−1. These show that analytes physiosorbed onto which usually takes place through noncovalent interactions. attributed by RDG properties reveal dispersion factors dominate among many components (exchange, induction, electrostatic, steric repulsion). order estimate sensitivity GDY, %sensitivity average energy gap variations quantitatively measured HOMO LUMO orbitals. terms affinity analysis, transfer DOS analyses depict appreciable response towards these toxic CWAs.
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ژورنال
عنوان ژورنال: Journal of Molecular Modeling
سال: 2021
ISSN: ['0948-5023', '1610-2940']
DOI: https://doi.org/10.1007/s00894-021-04730-3