Wydział Chemii

Joanna Pająk

G. Maes

W. M. De Borggraeve

Noel Boens

Aleksander Filarowski

2008

Journal of Molecular Structure

880

86-96

10.1016/j.molstruc.2007.12.019

Naukowa

Angielski

Artykuł

The paper presents the conformational, vibrational and hydrogen bond characteristics of 5-methyl-3-nitro-2-hydroxyacetophenone studied with the combined matrix-isolation FT-IR spectroscopic and theoretical (DFT/B3LYP/6-31++G^∗∗) technique. Theoretical calculations predict three stable conformations of the studied compound. Only two of these conformations could be identified experimentally using the matrix-isolation FT-IR technique. The conformation with the intramolecular hydrogen bond OH^…ON has been found to be more stable than the conformation with the OH^…OC type of hydrogen bond by 7.28 kJ/mol. The complete assignment of the experimental spectra could be performed based on the theoretical calculations including the normal coordinate analysis and isotopic substitution.

Ortho-hydroxyacetophenone, Intramolecular H-bonding, Matrix-isolation FT-IR spectroscopy, DFT calculations

https://doi.org/10.1016/j.molstruc.2007.12.019

http://www.elsevier.com