Phosphorus, Sulfur, and Silicon and the Related Elements, ( ISI ), Volume (109), No (10), Year (2016-8) , Pages (1380-1387)

Title : ( Crystal Structure (X-ray) and Solid State Computational (DFT/Hirshfeld Surface) Study for Probing the New Efficient and Recyclable Oxidant of 1,2-Ethandiylbis(triphenylphosphonium) Peroxodisulfate Dihydrate )

Authors: reihane salmasi , Alireza Salimi , Mostafa Gholizadeh , seiede Arghavan Abolghasempour , Jered C. Garrison ,
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Abstract

A new efficient and recyclable oxidant for oxidation of benzylic alcohols, 1,2-Ethandiylbis(triphenylphosphonium) Peroxodisulfate Dihydrate (I) has been synthesized and characterized by IR, NMR spectroscopy and single crystal X-ray crystallography. The Hirshfeld surface and associated finger print plot were derived from the X-ray structure to visualize the significant non-classical C-H…O interactions in the crystal packing. The geometry, vibrational spectroscopy and electronic properties of the triphenylphosphonium dication has been also investigated by various DFT computational methods.

Keywords

, Triphenylphosphonium salt, X-ray crystal structure analysis, Oxidation catalysis, Hirshfeld surface analysis, DFT computation.