Title: Matrix-isolation FT-IR and theoretical investigation of the vibrational properties of the sterically hindered ortho-hydroxy acylaromatic Schiff bases
Authors: Pajak, J ×
Maes, Guido
De Borggraeve, Wim
Boens, Noƫl
Filarowski, A #
Issue Date: Nov-2007
Publisher: Elsevier science bv
Series Title: Journal of Molecular Structure vol:844 pages:83-93
Abstract: FT-IR and FT-Raman spectra of the ortho-hydroxy acylaromatic Schiff bases (2-(alpha-(N-methylimino)ethyl)-4-chloro-6-nitrophenol-I, 2-(alpha-(N-methylimino)ethyl)-4,6-dichlorophenol-II), and their isotoposubstitutions have been recorded in the range of 4000-50 cm(-1). The spectra were interpreted by a normal coordinate analysis based on B3LYP/6-31++G(d,p) density functional calculations and experimental deuterosubstitution. Proton transfer equilibrium between the enolic and keto tautomers of two sterically hindered Schiff bases has been studied combined experimental (FT-IR matrix-isolation and FT-Raman) and theoretical (DFT/B3LYP/6-31++G(d,p)) methods. (C) 2007 Elsevier B.V. All rights reserved.
ISSN: 0022-2860
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Molecular Design and Synthesis
Molecular Imaging and Photonics
Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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