DFT and conceptual-DFT assessment on selective tertiary amine functionalized calix[4]arene-anion interaction

Demir S., Engin M. S., Çay S., Sayın S., Eymur S., SARDOHAN KÖSEOĞLU T.

Computational and Theoretical Chemistry, vol.1117, pp.292-298, 2017 (SCI-Expanded, Scopus) identifier

  • Publication Type: Article / Article
  • Volume: 1117
  • Publication Date: 2017
  • Doi Number: 10.1016/j.comptc.2017.08.008
  • Journal Name: Computational and Theoretical Chemistry
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.292-298
  • Keywords: Anion recognition, Calix[4]arene, Conceptual-DFT, DFT, Interaction energies, Reactivity descriptors
  • Isparta University of Applied Sciences Affiliated: No

Abstract

In this paper, previously reported selectivity of a tetraamine-substituted calix[4]arene receptor (CX4) towards four biologically and environmentally relevant anions has been tried to be supported by two separate computational studies, of which the former is based on thermodynamical approach and the second is on the calculation of reactivity descriptor from conceptual-density functional theory (CDFT). The use of CDFT descriptor for computational interpretation of receptor-anion selectivity phenomenon has been first time suggested. Moreover, thermodynamical approach used here had utilized mostly in receptor-cation selectivity studies in the literature and related studies for receptor-anion interaction is extremely rare. The two methodologies have successfully supported the trends of CX4-anion interactions observed in the experimental studies previously reported.