Adsorption energetics of potassium sulfate dye inclusion crystals

Damien J. Carter, Andrew L. Rohl, Julian D. Gale, Andrew M. Fogg, Richard W. Gurney, Bart Kahr

Research output: Contribution to journalArticlepeer-review

Abstract

Potassium sulfate crystals orient and overgrow 2-aminobenzenesulfonate, among many other sulfonated aromatic compounds, on particular facets during growth from solution. Energies associated with adsorption were calculated using the program MARVIN in order to assess the mechanisms of the face-specific recognition phenomena. Comparisons between computations for fixed and relaxed surfaces are presented for those faces in a common zone parallel to [001]. The energy required to remove ions from the surface to accommodate the docking molecule is calculated and it shows that this energy is a significant contribution to the overall docking energy.

Original languageEnglish (US)
Pages (from-to)65-73
Number of pages9
JournalJournal of Molecular Structure
Volume647
Issue number1-3
DOIs
StatePublished - Feb 28 2003

Keywords

  • Adsorption
  • Crystal growth
  • Mixed crystals
  • Molecular modeling
  • Potassium sulfate

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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