Publication: Geometries of the perchlorinated and perbrominated C3 through C6 n-alkanes: A comparative density functional theory study

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Title	Geometries of the perchlorinated and perbrominated C3 through C6 n-alkanes: A comparative density functional theory study
Authors/Editors*	S Rayne, K Forest
Where published*	Nature Precedings
How published*	Other
Year*	2010
Volume
Number
Pages
Publisher	Nature Publishing Group
Keywords	n-alkanes; perchlorinated; perbrominated; helicity; density functional theory
Link	http://dx.doi.org/10.1038/npre.2010.5157.1
Abstract	Gas phase standard state (298.15 K, 1 atm) geometries of the perchlorinated and perbrominated C3 through C6 n-alkanes were calculated using the B3LYP, B97D, M062X, and PBE0 density functionals with the 6-311++G(d,p) basis set. For both halogen classes and at all levels of theory, the C3 compounds adopt a trans conformation analogous to that of perfluoropropane. Similar to their perfluorinated counterparts, the perchlorinated and perbrominated C4 through C6 n-alkanes are predicted to have helical geometries. In contrast to perfluoroalkyl chains, the central CCCC dihedral angles of the perchlorinated and perbrominated derivatives are expected to decline with increasing chain length.