Akademik Məlumat İdarəetmə Sistemi
Chemical Review and Letters, vol.8, no.1, pp.52-67, 2025 (Scopus)
In this research, the possibility of sensing ability of dimethyl fumarate (DMF), by using pristine graphitic carbon nitride (g-C3N4) and decorated graphitic carbon nitride (g-C3N4) with Fe, Ni, and Cu have been systematically investigated and it has been attained desirable results. Adsorption characteristics of DMF on both pristine and decorated g-C3N4 have been calculated, utilizing Density Functional Theory (DFT) calculations. A comprehensive analysis of 28 complexes have performed in both gas and solvent phases to determine an effective sensor for DMF. Geometry optimizations and total energy calculations were executed, alongside a Density of States (DOS) analysis for the selected complexes, employing the B3LYP level of theory with the lanL2DZ basis set. The most robust interaction energy for the pristine g-C3N4-DMF complex (S1) was determined to be-10.86 Kcal.mol-1 in the gas phase, suggesting that the adsorption mechanism is of a physical nature. The suitable pristine g-C3N4-DMF complex in the solvent phase (S9) exhibited an adsorption energy of-6.59 Kcal mol-1. Among the decorated complexes with Fe, S17 demonstrated the highest sensitivity, with a % ΔEg of-33.33%. Furthermore, for one of the Ni@ g-C3N4-DMF complexes, S22, the energy gap (Eg) significantly decreased from 0.79 to 0.60 eV (%ΔEg =-24.05%), underscoring the pronounced sensitivity of Ni@ g-C3N4 to DMF adsorption. Lastly, one of the Cu@ g-C3N4 complexes, S25, showed an Eads of-14.20 Kcal.mol-1 and a % ΔEg of-13.48%, indicating its potential as a suitable sensor and drug delivery system for dimethyl fumarate in the solvent phase.