Publication: Theoretical studies on the all-anti zigzag geometries of perfluoro-n-alkyl chains

All || By Area || By Year

Title	Theoretical studies on the all-anti zigzag geometries of perfluoro-n-alkyl chains
Authors/Editors*	S Rayne, K Forest
Where published*	Nature Precedings
How published*	Other
Year*	2010
Volume
Number
Pages
Publisher	Nature Publishing Group
Keywords	perfluoro-n-alkanes, conformations, helical, zigzag, transition state
Link	http://dx.doi.org/10.1038/npre.2010.5061.1
Abstract	Theoretical investigations were conducted on the gas phase all-anti zigzag geometries of C3 through C7 perfluoro-n-alkanes and the perfluoro-n-octanoate anion using various semiempirical, density functional theory, and composite method approaches. The major theoretical methods are in agreement that the gas phase zigzag geometry of >=C3 perfluoro-n-alkyl chains is a transition state between the left and right handed helical/twisted global minima. For the C3 perfluoropropyl group, a slightly twisted (about 1 to 2 degree central F-C-C-F dihedral angle) near zigzag conformation exists as a global minimum, whereas helical global minima are obtained for C4 and longer perfluoroalkyl chains. The left to right handed helix inversion activation energy for C4 and C5 perfluoroalkyl groups is estimated at between 1 and 2 kcal/mol.