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Title: Design of molecular switches and sensors based on proton transfer - Theory vs. experiment

Substituent and solvent effects on tautomeric equilibria of isomeric phenylazo naphthols and the analogous Schiff bases are calculated by various quantum chemical methods and solvation models. Special emphasis is put on the reliability of the computational procedures used. The results obtained should aid in resolving discrepancies of experimental data resulting from UV/Vis and NMR spectroscopy.
Authors:
 [1] ;  [2]
  1. Institut für Chemie, Karl Franzens Universität Graz, Heinrichstr. 28, A-8010 Graz (Austria)
  2. Institut für Chemie, Karl Franzens Universität Graz, Heinrichstr. 28, A-8010 Graz, Austria and Department of Chemistry, Federal Urdu University of Arts, Science and Technology, Gulshan-e-Iqbal Science Campus, Karachi, Sindh (Pakistan)
Publication Date:
OSTI Identifier:
22390926
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1642; Journal Issue: 1; Conference: ICCMSE-2010: International Conference of Computational Methods in Sciences and Engineering 2010, Kos (Greece), 3-8 Oct 2010; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; EQUILIBRIUM; NAPHTHOLS; NMR SPECTRA; NUCLEAR MAGNETIC RESONANCE; PROTONS; RELIABILITY; SCHIFF BASES; SENSORS; SOLVATION; SOLVENTS; SWITCHES; ULTRAVIOLET SPECTRA; VISIBLE SPECTRA