Ab initio study of fluorinated propenes: molecular structure, vibrational frequencies, thermodynamics properties and bond dissociation energies

atualidades de fisico-quimica organica

Universidade Federal de Santa Catarina, Brasil

Lugar: Florianopolis; Año: 2000 vol. 12 p. 147 - 147

1414-0314

p class="MsoNormal">Ab initio calculations have been performed for the molecules CH2=CHCH3, CH2=CFCH3, CF2=CHCH3, CF2=CFCH3, CH2=CHCF3, CH2=CFCF3, CF2=CHCF3 and CF2=CFCF3 and for the fragments produced by homolitic cleavage of the C=C and C-C. The structural parameters (geometries and vibrational frequencies) were computed at the HF level of theory with the 6-31G* and 6-311G** basis set. On account of the electron correlation contributions energy calculations at the MP2 level using the 3-21G** and 6-31G** basis sets and CBS-4 method have also been included. Heats of formation at 0K were obtained upon a combination of ab initio energy changes for isodesmic processes with the experimental enthalpies for a set of related compounds. In addition, the ideal gas thermody