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Synthesis, thermal properties, spectroscopic characterization and DFT computations of 1,3-propanediylbis (triphenylphosphonium) peroxydisulfate as a new oxidative agent

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HOMO-LUMO diagram and energy levels for II
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Submitted   Jun 22, 2020
Published   Aug 5, 2020
Issue    Vol 2 No 1 (2020)
DOI   10.25082/CR.2020.01.004

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Faezeh Makari
Department of chemistry, Faculty of science, Ferdowsi University of Mashhad, Mashhad, I.R., Iran.
Mostafa Gholizadeh corresponding author
Department of chemistry, Faculty of science, Ferdowsi University of Mashhad, Mashhad, I.R., Iran.
Seyed Reza Nokhbeh
Department of chemistry, Faculty of science, Ferdowsi University of Mashhad, Mashhad, I.R., Iran.

Abstract

Thermal properties and spectroscopic characterization of new synthesized 1,3-propanediylbis (triphenylphosphonium) peroxydisulfate as a member of phosphonium persulfates were studied. 1H, 13C, 31P NMR and FT-IR were used to structural characterization of the title salt. To study the thermal behavior of the salt DSC, TG and DTA methods were used. Specific heat capacity of the salt was determined by DSC method in comparison of sapphire disk. Theoretical DFT computations such as structural optimization, energy, charge distribution, HOMO-LUMO energy levels and thermochemical parameters were performed with the Gaussian 09 package software using B3LYP/6-31+G* level of theory. Oxidation of several benzylic alcohols was performed by the persulfate salt in water as a mild oxidative agent.

Keywords
thermal properties, phosphonium peroxydisulfate, specific heat capacity, oxidizing agent, Density Function Theory computations

Article Details

Supporting Agencies
Ferdowsi University of Mashhad
How to Cite
Makari, F., Gholizadeh, M., & Nokhbeh, S. (2020). Synthesis, thermal properties, spectroscopic characterization and DFT computations of 1,3-propanediylbis (triphenylphosphonium) peroxydisulfate as a new oxidative agent. Chemical Reports, 2(1), 144-155. https://doi.org/10.25082/CR.2020.01.004
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