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    Experimental and theoretical investigations on electronic structure of 5-(hydroxymethyl)-2-furaldehyde: An antisickling agent identified from terminalia bellirica
    (Elsevier B.V., 2020) Rajkumar, P.; Selvaraj, S.; Suganya, R.; Kesavan, M.; Serdaroğlu, Goncagül; Gunasekaran, S.; Kumaresan, S.
    5-(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.
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    Experimental and Theoretical Spectroscopic Studies of the Electronic Structure of 2-Ethyl-2-phenylmalonamide
    (Iranian Chemical Soc, 2022) Selvaraj, S.; Kumar, A. Ram; Ahilan, T.; Kesavan, M.; Serdaroglu, G.; Rajkumar, P.; Mani, M.
    The 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.