Pandey, Anoop KumarChand, SatishDiwedi, ApoorvaSingh, VijaySingh, Vinod KumarMishra, Vijay Narayan2024-08-192024-08-192023Pandey, A. K., Chand, S., Diwedi, A., Singh, V., Singh, V. K., & Mishra, V. N. (2023). A combined theoretical and experimental study of nickel derivative [Daiquiris (nicotinamide-jN1) nickel (II)]-lfumarato-K2O1: O4. International Journal of Computational Materials Science and Engineering, 2350047.DOI: 10.1142/S2047684123500471https://repository.udom.ac.tz/handle/20.500.12661/4760Abstract. Full-text available at https://doi.org/10.1142/S2047684123500471The ground state geometry of the nickel derivative [Daiquiris(nicotinamide-jN1) nickel(II)]-fumarato-K2O1:O4 has been optimized and is being led toward its quantum chemical analysis in this paper. For more accuracy, we used the 6-311[Formula: see text]G (d, p) basis set for C, H, N, and O atoms and the LAN2DZ basis set for Ni. The calculated and experimental infrared (IR) spectra for the title molecule are well correlated, and the correlation factor [Formula: see text] shows that the method effectively interprets the molecule’s IR spectra. The electronic properties such as highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and associated energy gap have been calculated by Time-Dependent Density Functional Theory (TD-DFT) approach. The natural bond orbital (NBO) analysis of the molecule describes how interatomic charge transfer results in the formation of bonding–nonbonding interactions. The experimental and calculated Ultraviolet visible (UV-Vis) spectra are compared. We anticipate our work will inspire fresh approaches to the title molecule’s ongoing research.enGround state geometryNickel derivative[Daiquiris(nicotinamide-jN1) nickel(II)]-fumarato-K2O1Quantum chemical analysisLAN2DZ basis setInfrared (IR) spectraCorrelation factorTime-Dependent Density Functional Theory (TD-DFT)Highest occupied molecular orbital (HOMO)Lowest unoccupied molecular orbital (LUMO)Energy gapNatural bond orbital (NBO) analysisCharge transferBonding–nonbonding interactionsUltraviolet visible (UV-Vis) spectra.Article10.1142/s2047684123500471