• VIVEK K GUPTA

      Articles written in Journal of Chemical Sciences

    • Triethylammonium salt of dimethyl diphenyldithiophosphates: Single crystal X-ray and DFT analysis

      SANDEEP KUMAR RUCHI KHAJURIA MANDEEP KOUR RAKESH KUMAR LOVE KARAN RANA GEETA HUNDAL VIVEK K GUPTA RAJNI KANT SUSHIL K PANDEY

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      The present work demonstrates the single crystal X-ray and DFT analysis of $ [{(2,4-CH_{3})_{2}C_{6}H_{3}O}_{2}$PS_{2}HNEt_{3}]$ (1) and $ [{(3,4-CH_{3})_{2}$ $C_{6}H_{3}O}_{2}$ $PS_{2}HNEt_{3}]$ (2) along with computational analysis of $ [{(3,5-CH_{3})_{2}C_{6}H_{3}O}_{2} $PS_{2}HNEt_{3}]$ (3) by using density functional theory (DFT) in its hybrid form B3LYP method. Compounds1 and 2 crystallize in the orthorhombic space group Pbca and triclinic space groupP1,respectively andtheir X-ray analysis reveals that phosphorus atom is coordinated to the two S and two O atoms to form tetrahedralgeometry. The structure is stabilized by cation–anion N–H.... S hydrogen bonded interactions. The structuralparameters, vibrational bands and energy gaps of frontier orbitals (HOMO–LUMO) have been calculated.The calculated geometric and spectral results matched the experimental data with good agreement. Theoreticallycalculated frontier molecular orbitals (HOMO–LUMO) and their energies suggest that charge transferoccurs within the compounds.

    • Domino Knoevenagel/Michael synthesis of 2,2'-arylmethylenebis(3- hydroxy-5,5-dimethyl-2-cyclohexen-1-one) derivatives catalyzed by silica-diphenic acid and their single crystal X-ray analysis

      RUPALI VAID MONIKA GUPTA RAJNI KANT VIVEK K GUPTA

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      An efficient and eco-friendly procedure has been developed for the synthesis of various 2,2'- arylmethylenebis(3-hydroxy-5,5-dimethyl-2-cyclohexene-1-one) derivatives which were isolated and characterizedby melting point, IR,$^{ 1}H-NMR$,$^{ 13}$C-NMR and mass spectrometric techniques. Out of the fourteencompounds synthesized, four compounds yielded crystals suitable for single crystal X-ray analysis whichshowed that 2,2'-phenylmethylenebis(3-hydroxy-5,5-dimethyl-2-cyclohexene-1-one) crystallizes in the tetragonalsystem with space group I41/a, 2,2’-(3-nitrophenyl)methylenebis(3-hydroxy-5,5-dimethyl-2-cyclohexene-1-one) crystallizes in the monoclinic system with space group P21/n, 2,2’-(4-nitrophenyl)methylenebis(3-hydroxy-5,5-dimethyl-2-cyclohexene-1-one) crystallizes in the orthorhombic system with space group Pca21and 2,2’-(4-chlorophenyl)methylenebis(3-hydroxy-5,5-dimethyl-2-cyclohexene-1-one) crystallizes in the monoclinicspace group P21/c.

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