https://orcid.org/0000-0001-6241-7547
![Sample our Engineering & Technology journals, sign in here to start your access, latest two full volumes FREE to you for 14 days]({"type":"image" , "src" : "/sda/5933/TOC-Subject-Sample-2021-Engineering-Tech.jpg"})
Abstract
Our research centers on structural, biological, and electronic properties of N-heterocyclic carbene salts and their silver acetate-based complexes. After theoretical calculations, compounds were synthesized. In the DFT studies, functional of B3LYP was used with the basis set of 6-31++G and LanL2DZ for salts and complexes, respectively. The most stable structures were calculated and non-covalent interactions evaluated. Electronic parameters were checked while calculating their HOMO and LUMO energies so that their biological potential can be evaluated. Density of states were studied to check the electronic densities. Among all compounds, 3 was considered the best with energy gap of 0.121 eV. As all eight compounds have very reasonable HOMO-LUMO energy gaps they were considered feasible to synthesize and have strong biological potentials. Compounds were characterized by FT-IR and NMR spectroscopy.
Acknowledgements
Authors are thankful to Pakistan Academy of Sciences (PAS) for providing research support. The authors would like to thank Dr. Khurshid Ayub COMSATS University, Islamabad, Pakistan for resources and technical support.
Author contributions
Munazzah Yaqoob was involved in research work and manuscript writing, Haq Nawaz Bhatti assisted in research. Muhammad Shahid was involved in biological studies. Muhammad Adnan Iqbal guided about whole research work and writeup.
Disclosure statement
No potential conflict of interest was reported by the authors.
Availability of data and material
The authors declare that datasets generated during and/or analyzed during the current study are available within this article and in the supplementary file.