RESUMEN
The application of nickel complexes of nicotinic acid hydrazide ligand as a potential gas-sensor and adsorbent material for H2S gas was examined using appropriate density functional theory (DFT) calculations with the ωB97XD/Gen/6-311++G(d,p)/LanL2DZ method. The FT-IR spectrum of the synthesized ligand exhibited a medium band at 3178 cm-1 attributed to ν(NH) stretching vibrations and strong bands at 1657 and 1600 cm-1 corresponding to the presence of ν(C[double bond, length as m-dash]O) and ν(C[double bond, length as m-dash]N) vibration modes. In the spectrum of the nickel(ii) complex, the ν(C[double bond, length as m-dash]O) and ν(C[double bond, length as m-dash]N) vibration bands experience negative shifts to 1605 cm-1 and 1580 cm-1, respectively, compared to the ligand. This indicates the coordination of the carbonyl oxygen and the azomethine nitrogen atoms to the Ni2+ ion. Thus, the sensing mechanism of the complexes indicated a short recovery time and that the work function value increases for all complexes, necessitating an excellent H2S gas sensor material. Thus, a profound assertion was given that the complex sensor surfaces exhibited very dense stability with regards to their relevant binding energies corresponding to various existing studies.
RESUMEN
This theoretical study focuses on the adsorption, reactivity, topological analysis, and sensing behavior of metal-doped (K, Na, and Mg) aluminum nitride (Al12N12) nanoclusters using the first-principle density functional theory (DFT). All quantum chemical reactivity, natural bond orbital (NBO), free energies (ΔG, ΔH), and sensor parameters were investigated using the ωB97XD functional with the 6-311++G(d,p) basis set. The trapping of carboplatin (cbp) onto the surfaces of doped Al12N12 was studied using four functionals PBE0-D3, M062X-D3, ωB97XD, and B3LYP-D3 at the 6-311++G(d,p) basis set. Overall, the substantial change in the energy gap of the surfaces after the adsorption process affects the work function, field emission, and the electrical conductivity of the doped clusters, hence making the studied surfaces a better sensor material for detecting carboplatin. Higher free energies of solvation were obtained in polar solvents compared to nonpolar solvents. Moreover, negative solvation energies and adsorption energies were obtained, which therefore shows that the engineered surfaces are highly efficient in trapping carboplatin. The relatively strong adsorption energies show that the mechanism of adsorption is by chemisorption, and K- and Na-doped metal clusters acted as better sensors for carboplatin. Also, the topological analysis in comparison to previous studies shows that the nanoclusters exhibited very high stability with regard to their relevant binding energies and hydrogen bond interactions.
