Torsional potentials of perfluoro-1,3-butadiene and perfluoro-1,3,5-hexatriene: a comparison of ab initio and density functional results

Article Abstract:

Ab initio self-consistent field (SCF) and Moller-Plesset second-order (MP2) methods were used along with several density functional theory (DFT) variants applying large basis sets and complete geometry optimizations to systematically investigate the torsional potentials of perfluoro-1,3-butadiene and perfluoro-1,3,5-hexatriene. The results of DFT and MP2 calculations concerning the relative energies of the syn-gauche, minimum and the planar anti- and syn-saddle points in perfluoro-1,3-butadiene showed significant quantitative differences.

Butadiene

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Thermal stability of O-H and O-alkyl bonds in N-alkoxyamines. A density functional approach

Article Abstract:

An important role appears to be played by the O-C bond dissociation energy in alkoxyamines in the nitroxide-mediated living free radical polymerizations. Density functional theory calculations of the O-H and O-C bond dissociation energies of different hydroxylamines and alkoxyamines were also included in the study. Experimental data were also compared and tested against optimization procedures, basis set effects, and exchange-correlation functionals

Polymerization, Dissociation, Dissociation reactions

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