Experimental and theoretical investigations on electronic structure of 5-(hydroxymethyl)-2-furaldehyde: An antisickling agent identified from terminalia bellirica

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dc.contributor.authorRajkumar, P.
dc.contributor.authorSelvaraj, S.
dc.contributor.authorSuganya, R.
dc.contributor.authorKesavan, M.
dc.contributor.authorSerdaroğlu, Goncagül
dc.contributor.authorGunasekaran, S.
dc.contributor.authorKumaresan, S.
dc.date.accessioned2024-10-26T17:51:37Z
dc.date.available2024-10-26T17:51:37Z
dc.date.issued2020
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstract5-(hydroxymethyl)-2-furaldehyde is a biologically important compound, which is characterized in spectroscopic analytical techniques with benefit of high-level quantum chemical calculations. The optimized molecular geometry, vibrational properties, electronic properties, and chemical shifts of 5-(hydroxymethyl)-2-furaldehyde were simulated via Density Functional Theory (DFT) active with suitable basis sets. Furthermore, Hirshfeld surface analysis, ionization potential, electronic affinities, natural bond orbitals (NBO), molecular electrostatic potential energy surfaces (MESP) in addition thermo dynamical parameters of 5-(hydroxymethyl)-2-furaldehyde were calculated and comprehensively discussed. The experimental and theoretical findings of 5-(hydroxymethyl)-2-furaldehyde were shown excellent coincidence, by this means of confirming the molecular structure. © 2020 Elsevier B.V.
dc.description.sponsorshipDOTE, (Chennai-25); Higher Education Department; Indian Institute of Technology, Chennai; Indian system of Medicine SRM University; NCIF, (Tiruchirapalli-02); Tamilnadu State Council For Science And Technology, TNSCST
dc.identifier.doi10.1016/j.cdc.2020.100498
dc.identifier.issn2405-8300
dc.identifier.scopus2-s2.0-85089002940
dc.identifier.scopusqualityQ3
dc.identifier.urihttps://doi.org/10.1016/j.cdc.2020.100498
dc.identifier.urihttps://hdl.handle.net/20.500.12418/26334
dc.identifier.volume29
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier B.V.
dc.relation.ispartofChemical Data Collections
dc.relation.publicationcategoryVeri Makalesi
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subject5-(hydroxymethyl)-2-furaldehyde; DFT; FT-IR; FT-Raman; NMR; UV-Vis
dc.titleExperimental and theoretical investigations on electronic structure of 5-(hydroxymethyl)-2-furaldehyde: An antisickling agent identified from terminalia bellirica
dc.typeData Paper

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