Computational design and molecular modeling of the interaction of nicotinic acid hydrazide nickel-based complexes with H₂S gas.

ABSTRACT: 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

SUBMITTER: Louis H 

PROVIDER: S-EPMC9590404 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature