A combined theoretical and experimental study of nickel derivative [Daiquiris(nicotinamide-jN1)nickel (II)]-lfumarato-K2O1:O4

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dc.contributor.authorPandey, Anoop Kumar
dc.contributor.authorChand, Satish
dc.contributor.authorDiwedi, Apoorva
dc.contributor.authorSingh, Vijay
dc.contributor.authorSingh, Vinod Kumar
dc.contributor.authorMishra, Vijay Narayan
dc.date.accessioned2024-08-19T06:55:40Z
dc.date.available2024-08-19T06:55:40Z
dc.date.issued2023
dc.descriptionAbstract. Full-text available at https://doi.org/10.1142/S2047684123500471
dc.description.abstractThe 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.
dc.identifier.citationPandey, 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.
dc.identifier.doi10.1142/s2047684123500471
dc.identifier.otherDOI: 10.1142/S2047684123500471
dc.identifier.urihttps://repository.udom.ac.tz/handle/20.500.12661/4760
dc.language.isoen
dc.publisherWorld Scientific Pub Co Pte Ltd
dc.relation.ispartofInternational Journal of Computational Materials Science and Engineering
dc.subjectGround state geometry
dc.subjectNickel derivative
dc.subject[Daiquiris(nicotinamide-jN1) nickel(II)]-fumarato-K2O1
dc.subjectQuantum chemical analysis
dc.subjectLAN2DZ basis set
dc.subjectInfrared (IR) spectra
dc.subjectCorrelation factor
dc.subjectTime-Dependent Density Functional Theory (TD-DFT)
dc.subjectHighest occupied molecular orbital (HOMO)
dc.subjectLowest unoccupied molecular orbital (LUMO)
dc.subjectEnergy gap
dc.subjectNatural bond orbital (NBO) analysis
dc.subjectCharge transfer
dc.subjectBonding–nonbonding interactions
dc.subjectUltraviolet visible (UV-Vis) spectra.
dc.titleA combined theoretical and experimental study of nickel derivative [Daiquiris(nicotinamide-jN1)nickel (II)]-lfumarato-K2O1:O4
dc.typeArticle
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