Computational design and molecular modeling of the interaction of nicotinic acid hydrazide nickel-based complexes with H ₂S gas†

Abstract

The application of nickel complexes of nicotinic acid hydrazide ligand as a potential gas-sensor and adsorbent material for H ₂S 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 [Private characterDOUBLE BOND, LENGTH AS M-DASH ] O) and ν(C [Private characterDOUBLE BOND, LENGTH AS M-DASH ] N) vibration modes. In the spectrum of the nickel( ii) complex, the ν(C [Private characterDOUBLE BOND, LENGTH AS M-DASH ] O) and ν(C [Private characterDOUBLE 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 Ni ²⁺ 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 H ₂S 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.

Abstract

We demonstrate the efficacy of nicotinic acid hydrazide as adsorbent/sensor materials for H ₂S gas.