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Sensing Volatile Organic Compounds by Phthalocyanines with Metal Centers: Exploring the Mechanism with Measurements and Modelling

  • Dogan ErbaharEmail author
  • Savas Berber
  • Dilek D. Erbahar
Conference paper
Part of the NATO Science for Peace and Security Series A: Chemistry and Biology book series (NAPSA)

Abstract

Ab initio density functional theory calculations can be used to study the electronic structure of phthalocyanines (Pcs) with different metal centers and functional groups as well as their interaction with selected organic analytes. Optimum adsorption site of the analytes can be interpreted in terms of the charge distribution of the frontier orbitals of Pc and that the Pc reactivity correlates well with the HOMO-LUMO gap. Calculated analyte-Pc interaction energies provide useful information about the suitability of specific Pc isomers to bind specific molecules, deciding about the suitability for sensing of organic pollutants in aqueous media.

Keywords

Organic pollutants Chemical sensor Phthalocyanine Modeling Ab initio 

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Copyright information

© Springer Nature B.V. 2019

Authors and Affiliations

  • Dogan Erbahar
    • 1
    Email author
  • Savas Berber
    • 2
  • Dilek D. Erbahar
    • 3
  1. 1.Faculty of Engineering, Department of Mechanical Engineering, Acibadem, KadikoyDogus UniversityIstanbulTurkey
  2. 2.Department of PhysicsGebze Technical UniversityGebzeTurkey
  3. 3.TUBITAK Marmara Research Center, Materials InstituteKocaeliTurkey

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