Probing the Reactions of Thiourea (CH 4 N 2 S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C 59 X).

Autor: Louis H; Computational and Bio-Simulation Research Group, University of Calabar, Calabar 540221, Nigeria.; Department of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar, Calabar 540221, Nigeria., Charlie DE; Computational and Bio-Simulation Research Group, University of Calabar, Calabar 540221, Nigeria.; Department of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar, Calabar 540221, Nigeria., Amodu IO; Computational and Bio-Simulation Research Group, University of Calabar, Calabar 540221, Nigeria.; Department of Mathematics, Faculty of Physical Sciences, University of Calabar, Calabar 540221, Nigeria., Benjamin I; Computational and Bio-Simulation Research Group, University of Calabar, Calabar 540221, Nigeria., Gber TE; Computational and Bio-Simulation Research Group, University of Calabar, Calabar 540221, Nigeria.; Department of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar, Calabar 540221, Nigeria., Agwamba EC; Computational and Bio-Simulation Research Group, University of Calabar, Calabar 540221, Nigeria., Adeyinka AS; Department of Chemical Sciences, University of Johannesburg, Johannesburg 2006, South Africa.
Jazyk: angličtina
Zdroj: ACS omega [ACS Omega] 2022 Sep 19; Vol. 7 (39), pp. 35118-35135. Date of Electronic Publication: 2022 Sep 19 (Print Publication: 2022).
DOI: 10.1021/acsomega.2c04044
Abstrakt: Upon various investigations conducted in search for a nanosensor material with the best sensing performance, the need to explore these materials cannot be overemphasized as materials associated with best sensing attributes are of vast interest to researchers. Hence, there is a need to investigate the adsorption performances of various metal-doped fullerene surfaces: C 59 Au, C 59 Hf, C 59 Hg, C 59 Ir, C 59 Os, C 59 Pt, C 59 Re, and C 59 W on thiourea [SC(NH 2 ) 2 ] molecule using first-principles density functional theory computation. Comparative adsorption study has been carried out on various adsorption models of four functionals, M06-2X, M062X-D3, PBE0-D3, and ωB97XD, and two double-hybrid (DH) functionals, DSDPBEP86 and PBE0DH, as reference at Gen/def2svp/LanL2DZ. The visual study of weak interactions such as quantum theory of atoms in molecule analysis and noncovalent interaction analysis has been invoked to ascertain these results, and hence we arrived at a conclusive scientific report. In all cases, the weak adsorption observed is best described as physisorption phenomena, and CH 4 N 2 S@C 59 Pt complex exhibits better sensing attributes than its studied counterparts in the interactions between thiourea molecule and transition metal-doped fullerene surfaces. Also, in the comparative adsorption study, DH density functionals show better performance in estimating the adsorption energies due to their reduced mean absolute deviation (MAD) and root-mean-square deviation (RMSD) values of (MAD = 1.0305, RMSD = 1.6277) and (MAD = 0.9965, RMSD = 1.6101) in DSDPBEP86 and PBE0DH, respectively.
Competing Interests: The authors declare no competing financial interest.
(© 2022 The Authors. Published by American Chemical Society.)
Databáze: MEDLINE
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