W. Zierkiewicz, D. Michalska, B. Czarnik-Matusewicz
May 10, 2003
Citations
1
Influential Citations
60
Citations
Journal
Journal of Physical Chemistry A
Abstract
The molecular structure of para-fluorophenol (p-FPhOH) has been calculated using the MP2 and density functional (B3LYP) methods with the extended 6-311++G(df,pd) basis set. The gas-phase structure of this molecule has not been reported, as yet. For the series of phenols, p-XPhOH (X = H, F, Cl, Br), the calculated geometrical parameters and natural atomic charges are compared and discussed. It is shown that in para-fluorophenol, the structural changes of the ring are governed chiefly by the electronegativity of fluorine (inductive effect). However, resonance effects induced by the OH and F substituents in the para position also contribute to the geometrical changes of the aromatic ring. The FT-IR spectra of p-fluorophenol and its OD-deuterated derivative (p-FPhOD) in carbon tetrachloride and cyclohexane solutions were measured, in the frequency range of 3700−400 cm-1, and the experimental integrated infrared intensities were determined. The harmonic frequencies and IR intensities of p-FPhOH and p-FPhOD wer...