Structural Investigation of Schiff Base Ligand and Dinuclear Copper Complex: Synthesis, Crystal Structure, Computational, and Latent Fingerprint Analysis
Udaya Kumar A. H, Mahesha, Pampa K. J, Nanishankar V. Harohally, Chethan Krishnamurthy, Keshavayya Jathi, Akil Ahmad, Mohammed B. Alshammari and Neratur Krishnappagowda Lokanath*,
{"title":"Structural Investigation of Schiff Base Ligand and Dinuclear Copper Complex: Synthesis, Crystal Structure, Computational, and Latent Fingerprint Analysis","authors":"Udaya Kumar A. H, Mahesha, Pampa K. J, Nanishankar V. Harohally, Chethan Krishnamurthy, Keshavayya Jathi, Akil Ahmad, Mohammed B. Alshammari and Neratur Krishnappagowda Lokanath*, ","doi":"10.1021/acsomega.3c07536","DOIUrl":null,"url":null,"abstract":"<p >The structural studies of the fluorinated Schiff base ligand and its copper complex were synthesized and characterized by Fourier transform infrared, UV-visible, and photoluminescence spectroscopy. Single-crystal X-ray diffraction analysis unveils a dinuclear copper complex arising from double bridging acetate anions to copper ions that are chelated by the tridentate Schiff base ligand Cu(LS). The trigonality index τ<sub>5</sub> of 0.080 indicates a distorted square pyramidal coordination geometry for the metal. The SL ligand and complex exhibit intra- and intermolecular interactions, leading to unique supramolecular architectures. The structural changes between the free halogenated Schiff base ligand and upon coordination with the metal were extensively studied by experimental and theoretical approaches. The intra- and intermolecular interactions have been analyzed by Hirshfeld surface and quantum theory of atoms in molecules analysis, and the enrichment ratio highlights the most favored interactions in the formation of molecular packing. The chemical and physical properties, such as the HOMO – LUMO energy gap, chemical reactivity, and electron density topology, are studied using density functional theory studies. In addition, the Schiff base ligand compound is used to study the latent fingerprint analysis.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":3.7000,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.3c07536","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Omega","FirstCategoryId":"92","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acsomega.3c07536","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
The structural studies of the fluorinated Schiff base ligand and its copper complex were synthesized and characterized by Fourier transform infrared, UV-visible, and photoluminescence spectroscopy. Single-crystal X-ray diffraction analysis unveils a dinuclear copper complex arising from double bridging acetate anions to copper ions that are chelated by the tridentate Schiff base ligand Cu(LS). The trigonality index τ5 of 0.080 indicates a distorted square pyramidal coordination geometry for the metal. The SL ligand and complex exhibit intra- and intermolecular interactions, leading to unique supramolecular architectures. The structural changes between the free halogenated Schiff base ligand and upon coordination with the metal were extensively studied by experimental and theoretical approaches. The intra- and intermolecular interactions have been analyzed by Hirshfeld surface and quantum theory of atoms in molecules analysis, and the enrichment ratio highlights the most favored interactions in the formation of molecular packing. The chemical and physical properties, such as the HOMO – LUMO energy gap, chemical reactivity, and electron density topology, are studied using density functional theory studies. In addition, the Schiff base ligand compound is used to study the latent fingerprint analysis.
ACS OmegaChemical Engineering-General Chemical Engineering
CiteScore
6.60
自引率
4.90%
发文量
3945
审稿时长
2.4 months
期刊介绍:
ACS Omega is an open-access global publication for scientific articles that describe new findings in chemistry and interfacing areas of science, without any perceived evaluation of immediate impact.