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      https://www.ias.ac.in/article/fulltext/jcsc/128/06/0921-0928

    • Keywords

       

      Diphenyldithiophosphate; DFT; Single crystal X-ray; IR; HOMO-LUMO

    • Abstract

       

      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.

    • Author Affiliations

       

      SANDEEP KUMAR1 RUCHI KHAJURIA1 MANDEEP KOUR1 RAKESH KUMAR2 LOVE KARAN RANA3 GEETA HUNDAL3 VIVEK K GUPTA4 RAJNI KANT4 SUSHIL K PANDEY1

      1. aDepartment of Chemistry, University of Jammu, Jammu 180 006, India
      2. bDepartment of Chemistry, DAV University, Jalandhar 144 012, India
      3. cDepartment of Chemistry, Guru Nanak Dev University, Amritsar 143 005, India
      4. dX-ray Crystallographic Laboratory, Department of Physics and Electronics, University of Jammu, Jammu 180 006, India
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