ISSN:
0948-5023
Keywords:
Keywords Vibrational spectra and assignments, Rotational barriers, 3,3,3-trifluoropropanal
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The conformational behavior and structure of 3,3,3,-trifluoropropal have been investigated by utilizing ab initio calculations with the 6-31G** basis set (valence double zeta basis with polarization functions on all atoms) at the restricted Hartree Fock (RHF), second-order Møller-Plesset perturbation (MP2), and Density Functional (B3LYP) levels. The molecule is predicted to have a cisÛgauche conformational equilibrium. Full optimization of the transition states was performed and the rotational barriers of both the CHO and CF3 rotors were calculated. Vibrational frequencies were computed at the three levels and the zero-point corrections were included into the calculated asymmetric CHO rotational barrier. Complete vibrational assignments were made on the basis of normal coordinate calculations for both stable conformers of the molecule.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/PL00010738
