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

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 shoul...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Hauptverfasser: Fabian Walter M F, Tahir, Ali S
Format: Tagungsbericht
Sprache:eng
Schlagworte:
EQUILIBRIUM
Imines
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
Molecular machines
NAPHTHOLS
NMR SPECTRA
NMR spectroscopy
NUCLEAR MAGNETIC RESONANCE
Organic chemistry
PROTONS
Quantum chemistry
RELIABILITY
SCHIFF BASES
SENSORS
SOLVATION
SOLVENTS
SWITCHES
ULTRAVIOLET SPECTRA
VISIBLE SPECTRA
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung: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.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.4906721