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      https://www.ias.ac.in/article/fulltext/jcsc/129/09/1431-1440

    • Keywords

       

      Tri-n-octylamine hydrochloride; TG-FTIR; DSC; thermal dissociation mechanisms; intrinsic reaction coordinate.

    • Abstract

       

      The thermal dissociation of tri-n-octylamine hydrochloride (TOAHCl) was investigated using both the quantum chemical simulation and experimental methods. The pathway through which a mixture of trin-octylamine (TOA) and hydrogen chloride (HCl), rather than di-n-octylamine (DOA) and 1-chlorooctane,are produced has been determined through transition state (TS) search with Intrinsic Reaction Coordinate (IRC) calculations. Particularly, strong agreement between the experimental FTIR spectra and that of TOA demonstrates the same result for the first time. Moreover, the thermal dissociation of TOAHCl proceeds intwo continuous steps, which is different from the low molecular mass amine hydrochlorides. The experimental enthalpy of the dissociation was 70.793 kJ mol⁻¹ with DSC measurement which is very close to the density functional theory (DFT) calculation result 69.395 kJ mol⁻¹. Furthermore, with the aid of DFT calculations, some other important thermochemical characteristics such as crystal lattice energy with the value of 510.597 kJ mol⁻¹ were evaluated by means of Born–Fajans–Haber cycle.

    • Author Affiliations

       

      CHUNHUA DONG1 2 XINGFU SONG1 EVERT JAN MEIJER2 GUILAN CHEN1 YANXIA XU1 JIANGUO YU1

      1. National Engineering Research Center for Integrated Utilization of Salt Lake Resource, East China University of Science and Technology, Meilong Road 130, Shanghai 200237, China
      2. Van ’t Hoff Institute for Molecular Sciences & Amsterdam Center for Multiscale Modeling, University of Amsterdam, 1098 XH Amsterdam, The Netherlands
    • Dates

       
    • Supplementary Material

       
  • Journal of Chemical Sciences | News

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