Skip to Main content Skip to Navigation
Journal articles

The shape of gaseous n-butylbenzene: assessment of computational methods and comparison with experiments.

Abstract : Conformational landscape of neutral and ionized n-butylbenzene has been examined. Geometries have been optimized at the B3LYP/6-31G(d), B3LYP/6-31+G(d,p), B3LYP-D/6-31+G(d,p), B2PLYP/6-31+G(d,p), B2PLYP-D/6-31+G(d,p), B97-D/6-31+G(d,p), and M06-2X/6-31+G(d,p) levels. This study is complemented by energy computations using 6-311++G(3df,2p) basis set and CBS-QB3 and G3MP2B3 composite methods to obtain accurate relative enthalpies. Five distinguishable conformers have been identified for both the neutral and ionized systems. Comparison with experimentally determined rotational constants shows that the best geometrical parameters are provided by B3LYP-D and M06-2X functionals, which include an explicit treatment of dispersion effects. Composite G3MP2B3 and CBS-QB3 methods, and B2PLYP-D, B3LYP-D, B97-D, and M06-2X functionals, provide comparable relative energies for the two sets of neutral and ionized conformers of butyl benzene. An exception is noted however for conformer V(+) the stability of which being overestimated by the B3LYP-D and B97-D functionals. The better stability of neutral conformers I, III, and IV, and of cation I(+) , demonstrated by our computations, is in perfect agreement with conclusions based on micro wave, fluorescence, and multiphoton ionization experiments. Copyright © 2011 Wiley
Document type :
Journal articles
Complete list of metadata
Contributor : Denis Roura Connect in order to contact the contributor
Submitted on : Monday, December 2, 2013 - 9:23:55 PM
Last modification on : Sunday, June 26, 2022 - 12:00:03 PM

Links full text




Stephanie Halbert, Carine Clavaguera, Guy Bouchoux. The shape of gaseous n-butylbenzene: assessment of computational methods and comparison with experiments.. Journal of Computational Chemistry, Wiley, 2011, 32 (8), pp.1550-1560. ⟨10.1002/jcc.21733⟩. ⟨hal-00904590⟩



Record views