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

Journal of Chemical Sciences

GEETA HUNDAL³  RUCHI KHAJURIA⁴  RAKESH KUMAR¹  SUSHIL K PANDEY1⁴  LOVE KARAN RANA³  MANDEEP KOUR⁴  RAJNI KANT²  SANDEEP KUMAR⁴  VIVEK K GUPTA² 

[1] bDepartment of Chemistry, DAV University, Jalandhar 144 012, India$$;dX-ray Crystallographic Laboratory, Department of Physics and Electronics, University of Jammu, Jammu 180 006, India$$;cDepartment of Chemistry, Guru Nanak Dev University, Amritsar 143 005, India$$;aDepartment of Chemistry, University of Jammu, Jammu 180 006, India$$

关键词: Diphenyldithiophosphate;    DFT;    Single crystal X-ray;    IR;    HOMO-LUMO;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

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.

【 授权许可】

Unknown