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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/126/04/1209-1215

    • Keywords

       

      Alkanolamines; computational methods; proton affinity; heterocyclic compounds; ion mobility spectrometry.

    • Abstract

       

      The proton affinities, gas phase basicities and adiabatic ionization energies and electron affinities of some important hydroxylamines and alkanolamines were calculated using B3LYP, CBS-Q and G4MP2 methods. Also, the B3LYP method was used to calculate vertical ionization energies and electron affinities of the molecules. The calculated ionization energies are in the range of 8-10.5 eV and they decrease as the number of carbon atoms increases. Computational results and ion mobility spectrometry study confirm that some alkanolamines lose a water molecule due to protonation at oxygen site and form cationic cyclic compounds. Effect of different substitutions on the cyclization of ethanolamine was studied theoretically.

    • Author Affiliations

       

      Younes Valadbeigi1 Hossein Farrokhpour1 Mahmoud Tabrizchi1

      1. Department of Chemistry, Isfahan University of Technology, Isfahan, 84156-83111, Iran
    • Dates

       
  • Journal of Chemical Sciences | News

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