Vibrational spectrum of 4-fluoraniline

The Raman spectrum of 4-fluoraniline (4FA) has been recorded, the quadratic force field has been calculated at RHF/6-31+G∗ level of theory and then scaled to reproduce the experimental frequencies, by using Pulay's scaled quantum mechanical force field (SQMFF) methodology. Likewise, DFT force f...

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Bibliographic Details
Published in:Journal of molecular structure 2001-05, Vol.565-566, p.421-425
Main Authors: López-Tocón, I, Becucci, M, Pietraperzia, G, Castellucci, E, Otero, J.C
Format: Article
Language:English
Subjects:
4-Fluoraniline
Force field
Raman spectrum
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Summary:The Raman spectrum of 4-fluoraniline (4FA) has been recorded, the quadratic force field has been calculated at RHF/6-31+G∗ level of theory and then scaled to reproduce the experimental frequencies, by using Pulay's scaled quantum mechanical force field (SQMFF) methodology. Likewise, DFT force field has been calculated at the B3LYP/6-31+G∗ level. On the basis of all these results, a general assignment of the vibrational spectra of 4FA has been proposed and compared with that of aniline in order to determine the substitution effect of the fluorine atom.
ISSN:0022-2860
1872-8014
DOI:10.1016/S0022-2860(00)00903-0