The Raman spectrum of 4-fluoraniline (4FA) has been recorded, the quadratic force field has been calculated at RHF/6-31 divided by 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.
Vibrational spectrum of 4-fluoroaniline / I. Lopez-Tocon I; M. Becucci; G. Pietraperzia; E. Castellucci; JC. Otero. - In: JOURNAL OF MOLECULAR STRUCTURE. - ISSN 0022-2860. - STAMPA. - 565-566:(2001), pp. 421-425. [10.1016/S0022-2860(00)00903-0]
Vibrational spectrum of 4-fluoroaniline
BECUCCI, MAURIZIO;PIETRAPERZIA, GIANGAETANO;CASTELLUCCI, EMILIO MARIO;
2001
Abstract
The Raman spectrum of 4-fluoraniline (4FA) has been recorded, the quadratic force field has been calculated at RHF/6-31 divided by 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.
I documenti in FLORE sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
