Computational Study of Hydroxy Chalcone Compound as Potential Chemosensor for Cyanide Anion

  • Fitra Perdana
  • Ria Armunanto
  • Karna Wijaya


A theoretical computational study has been
carried out to study the interaction of hydroxy chalcone
(COH) compound as chemosensors for CN- anion. This
research is modeling the molecular structure of hydroxy
chalcone (COH) compound and its interaction model with
CN- using DFT method. The results of geometry
optimization show an O-H bond lengthening of 0.7 Å with
its interaction with the CN-. This indicates the formation of
a strong hydrogen bond causing deprotonation of the
hydroxy chalcone (COH) sensor by the CN-. The hydroxy
chalcone (COH) sensor which is deprotonated has a large
interaction energy that is -224.75 kJ/mol. Sensors that are
deprotonated cause the HOMO-LUMO energy difference to
decrease from -3.94 eV to -2.62eV.


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