Experimental and Theoretical Spectroscopic Studies of the Electronic Structure of 2-Ethyl-2-phenylmalonamide

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dc.authoridArumugam, Ram Kumar/0000-0002-7768-3036
dc.authoridRajkumar, Dr. P./0000-0003-1013-8786
dc.authoridSelvaraj, Sankar/0000-0001-5252-3792
dc.contributor.authorSelvaraj, S.
dc.contributor.authorKumar, A. Ram
dc.contributor.authorAhilan, T.
dc.contributor.authorKesavan, M.
dc.contributor.authorSerdaroglu, G.
dc.contributor.authorRajkumar, P.
dc.contributor.authorMani, M.
dc.date.accessioned2024-10-26T18:11:18Z
dc.date.available2024-10-26T18:11:18Z
dc.date.issued2022
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThe present study aimed to provide a deeper understanding of the structure and spectroscopic properties of 2-ethyl-2-phenylmalonamide. To this end, the optimized geometrical parameters, vibrational wavenumbers, and electronic spectra of 2-ethyl-2-phenylmalonamide were calculated theoretically using density functional theory (DFT)/B3LYP with the 6-311++G(d,p) basis set. The experimental vibrational wavenumbers were calculated by Fourier transform-infrared (FT-IR) and Fourier transform Raman (FT-Raman) spectra recorded in the region of 4000-400 cm(-1). The H-1 and C-13 nuclear magnetic resonance (NMR) chemical shifts were calculated using the gauge-independent atomic orbital (GIAO) method. The gas-phase UV-Vis spectrum was recorded and compared with the theoretical spectrum. Other molecular properties, such as natural bond orbital (NBO) analysis, were also carried out to determine stability and charge delocalization. In addition, the molecular electrostatic potential surface was stimulated to study the electrophilic and nucleophilic sites of the title compound. The theoretically calculated values showed good agreement with the observed spectra, confirming the structure of 2-ethyl-2-phenylmalonamide.
dc.identifier.doi10.22036/PCR.2021.304087.1966
dc.identifier.endpage344
dc.identifier.issn2322-5521
dc.identifier.issn2345-2625
dc.identifier.issue3
dc.identifier.scopus2-s2.0-85123608491
dc.identifier.scopusqualityQ4
dc.identifier.startpage333
dc.identifier.urihttps://doi.org/10.22036/PCR.2021.304087.1966
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30602
dc.identifier.volume10
dc.identifier.wosWOS:000779284600002
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherIranian Chemical Soc
dc.relation.ispartofPhysical Chemistry Research
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subject2-Ethyl-2-phenylmalonamide
dc.subjectDFT
dc.subjectVibration spectra
dc.subjectFT-IR
dc.subjectFT-Raman
dc.subjectNMR
dc.titleExperimental and Theoretical Spectroscopic Studies of the Electronic Structure of 2-Ethyl-2-phenylmalonamide
dc.typeArticle

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