Enhanced Method for the Synthesis and Comprehensive Characterization of 1-(4-Phenylquinolin-2-yl)propan-1-one

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dc.authoridMontecinos, Rodrigo/0000-0003-0080-1839
dc.authoridAcevedo, Roberto/0000-0001-6847-0285
dc.authoridNaikoo, Gowhar A./0000-0001-9103-5126
dc.authoridAljabali, Alaa A. A./0000-0002-9519-6338
dc.authoridRajendran, Satheeshkumar/0000-0001-8492-286X
dc.authoridTambuwala, Murtaza/0000-0001-8499-9891
dc.authoridCisterna, Jonathan/0000-0001-5952-7083
dc.contributor.authorRajendran, Satheeshkumar
dc.contributor.authorMontecinos, Rodrigo
dc.contributor.authorCisterna, Jonathan
dc.contributor.authorPrabha, Kolandaivel
dc.contributor.authorPrasad, Karnam Jayarampillai Rajendra
dc.contributor.authorPalakurthi, Sushesh Srivatsa
dc.contributor.authorAljabali, Alaa A. A.
dc.date.accessioned2024-10-26T18:11:43Z
dc.date.available2024-10-26T18:11:43Z
dc.date.issued2023
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractWe present an enhanced method for synthesizing a novel compound, 1-(4-phenylquinolin-2-yl)propan-1-one (3), through the solvent-free Friedl & auml;nder quinoline synthesis using poly(phosphoric acid) as an assisting agent. The crystal structure of compound 3 is analyzed using FT-IR, and the chemical shifts of its H-1- and C-13 NMR spectra are measured and calculated using B3LYP/6-311G(d,p), CAM-B3LYP/6-311G(d,p), and M06-2X/6-311G(d,p) basis sets in the gas phase. Additionally, the optimized geometry of quinoline 3 is compared with experimental X-ray diffraction values. Through density functional theory calculations, we explore various aspects of the compound's properties, including noncovalent interactions, Hirshfeld surface analysis, nonlinear optical properties, thermodynamic properties, molecular electrostatic potential, and frontier molecular orbitals. These investigations reveal chemically active sites within this quinoline derivative that contribute to its chemical reactivity.
dc.description.sponsorshipFondo Nacional de Desarrollo Cient?fico y Tecnol?gico [3190292]; FONDECYT
dc.description.sponsorshipS.R. is thankful to the financial support of FONDECYT for a Postdoctoral (Project no. 3190292) fellowship and Dr. Cristian Salas, Faculty of Chemistry and Pharmacy, Pontificia Universidad Catolica de Chile, Chile, which are gratefully acknowledged. The authors also acknowledge Dr. Ivan Brito, Facultad de Ciencias Basicas, Universidad de Antofagasta, Antofagasta, Chile and Dr. Werner Kaminsky, Department of Chemistry, University of Washington, Seattle, WA 98195, USA, for single-crystal XRD analysis.
dc.identifier.doi10.1021/acsomega.3c04360
dc.identifier.endpage43585
dc.identifier.issn2470-1343
dc.identifier.issue46
dc.identifier.pmid38027353
dc.identifier.scopus2-s2.0-85178122221
dc.identifier.scopusqualityQ1
dc.identifier.startpage43573
dc.identifier.urihttps://doi.org/10.1021/acsomega.3c04360
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30770
dc.identifier.volume8
dc.identifier.wosWOS:001141098100001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherAmer Chemical Soc
dc.relation.ispartofAcs Omega
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.titleEnhanced Method for the Synthesis and Comprehensive Characterization of 1-(4-Phenylquinolin-2-yl)propan-1-one
dc.typeArticle

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