A combined theoretical and experimental study of nickel derivative [Daiquiris(nicotinamide-jN1)nickel (II)]-lfumarato-K2O1:O4
Loading...
Date
2023
Journal Title
Journal ISSN
Volume Title
Publisher
World Scientific Pub Co Pte Ltd
Abstract
The 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.
Description
Abstract. Full-text available at https://doi.org/10.1142/S2047684123500471
Keywords
Ground state geometry, Nickel derivative, [Daiquiris(nicotinamide-jN1) nickel(II)]-fumarato-K2O1, Quantum chemical analysis, LAN2DZ basis set, Infrared (IR) spectra, Correlation factor, Time-Dependent Density Functional Theory (TD-DFT), Highest occupied molecular orbital (HOMO), Lowest unoccupied molecular orbital (LUMO), Energy gap, Natural bond orbital (NBO) analysis, Charge transfer, Bonding–nonbonding interactions, Ultraviolet visible (UV-Vis) spectra.
Citation
Pandey, 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.