P. Chen, Y. Chieh
Apr 19, 2002
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Influential Citations
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Journal
Journal of Molecular Structure-theochem
Abstract
Abstract The molecular geometries and internal rotational barriers of the nitro group of 2-nitrobenzaldehyde, 1-fluoro-2-nitrobenzene, 1-chloro-2-nitrobenzene, 1-fluoromethyl-2-nitrobenzene, 1-methoxy-2-nitrobenzene, 2-nitrobenzoic acid, and 2-nitrobenzonitrile were calculated by a B3LYP density functional theory at the 6-311G ∗∗ level. Deformations of the phenyl ring and distortions of the nitro group and its ortho -substituents were discussed. Torsional potentials of the nitro group for each molecule were drawn. Except for 1-fluoro-2-nitrobenzene, internal rotational barriers of the nitro group of the other molecules were calculated as the V 2 barrier. All calculated barrier heights are very low when the steric effect of the substituted groups can be avoided.