![]() Herein, a combination of spin-polarized density functional theory (DFT) with van der Waals correction and ab initio molecular dynamics (AIMD) approaches are utilized to assess the gas sensing potential of pyridinic dominance N-doped graphene (PNG) toward SO2 detection. Many recent experimental and computational efforts have been dedicated to sensor concepts incorporating pure graphene, graphene oxide, and doped graphene. The sensors based on graphene have shown great promise in the detection of toxic air pollutants that are detrimental to nature and create risks to human health. We particularly found that the calculated solvation enthalpy of the manganese(III) ion in water is in good agreement with an experimental estimate. For these four aspects of the solvation of manganese(III) ion, most of the reported properties are provided in this work for the first time. Fourth, we calculated the solvation free energies and the solvation enthalpies of manganese(III) ion in water and in ammonia using the cluster continuum solvation model. ![]() Third, we carried out a quantum theory of atoms in molecules (QTAIM) analysis, and we determined the ionic radii of manganese(III) ion in water and in ammonia. Second, we calculated the spin state energies and the spin state free energies for temperatures ranging from 50 to 400 K to look at possible spin crossover in the studied systems. First, we started by locating the Jahn–Teller elongated and compressed configuration in Mn3+(H2O)6 and Mn3+(NH3)6. Four aspects of the solvation of manganese(III) ion have been examined for the aforementioned systems at the three levels of theory. The studied systems are constituted of Mn3+(H2O)6 and Mn3+(NH3)6 in gas and solvent phases as well as Mn3+(H2O)18 and Mn3+(NH3)18 in the gas phase. The three sides of an equilateral triangle form the axes representing the relative concentrations of methane (CH4), ethylene (C2H4) andacetylene (C2H2).The methane concentration is plotted along the axis with a positive gradient, ethylene along the axis with the negative gradient and acetylene along the horizontal axis : but going in the from right to left.The triangle is divided into a number of zones which indicate the most likely cause of failure.In this work, we have studied the solvation of manganese(III) ion in water and in ammonia using three levels of theory: MP2, MN15, and ωB97XD associated with the aug-cc-pVDZ basis set. ![]() The three sides of an equilateral triangle form the axes representing the relative concentrations of methane (CH4), ethylene (C2H4) andacetylene (C2H2).The methane concentration is plotted along the axis with a positive gradient, ethylene along the axis with the negative gradient and acetylene along the horizontal axis : but going in the from right to left.The triangle is divided into a number of zones which indicate the most likely cause of failure.The Duval triangle is a diagnostic tool for oil insulated equipment. The Duval triangle is a diagnostic tool for oil insulated equipment.
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