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

Hitler Louis; Daniel Etiese; Tomsmith O Unimuke; Aniekan E Owen; Abdulahi O Rajee; Terkumbur E Gber; Chioma M Chima; Ededet A Eno; Emmanuel N Nfor

doi:10.1039/d2ra05456f

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

RSC Adv. 2022 Oct 24;12(47):30365-30380. doi: 10.1039/d2ra05456f.

Authors

Hitler Louis^{1

2}, Daniel Etiese^{1

2}, Tomsmith O Unimuke^{1

2}, Aniekan E Owen^{1

3}, Abdulahi O Rajee⁴, Terkumbur E Gber^{1

2}, Chioma M Chima^{1

2}, Ededet A Eno^{1

2}, Emmanuel N Nfor⁵

Affiliations

¹ Computational and Bio-Simulation Research Group, University of Calabar Calabar Nigeria louismuzong@gmail.com.
² Department of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar Calabar Nigeria.
³ Department of Chemistry, Akwa-Ibom State University Uyo Nigeria.
⁴ Department of Chemistry, University of Ilorin Ilorin Nigeria.
⁵ Department of Chemistry, University of Buea Buea Cameroon.

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^-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.