D Mani maran - Spectroscopic Investigations, DFT Calculations, and Molecular Docking Studies of the Anticonvulsant (2E)-2-[3-(1H-Imidazol-1-yl)-1-phenylpropylidene]-N-(4- methylphenyl)hydrazinecarboxamide

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      Reem I. Al-Wabli, Manimaran D, Liji John, Hubert Joe I, Nadia G.   Haress, Mohamed I. Attia Journal of Spectroscopy  2016 2016 (8520757) 1-10

      Abstract: Drug discovery for the management of   neurological disorders is a challenging arena in medicinal   chemistry. Vibrational spectral studies of   (2E)-2-[3-(1H-imidazol-1-yl)-1-phenylpropylidene]-N-(4-methylphenyl)hydrazineca rboxamide   ((2E)-IPPMP) have been recorded and analyzed to identify the   functional groups and intermolecular/intramolecular interactions   of the title molecule. The blue shift of the C-H stretching   wavenumber reveals the presence of improper C-H⋅ ⋅ ⋅O hydrogen   bonding. The equilibrium geometry, harmonic vibrational   wavenumbers, Frontier orbital energy, and natural bond orbital   analyses have been

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