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• W2080851554 abstract "Ab initio and density functional theory studies of the influence of protonation on the rotational energy barrier corresponding to rotation of the aniline ring relative to the NC linkage in trans-N-benzylideneaniline have been performed. The results show that protonation leads to a significant change in the height of this rotational barrier. Differences in the predicted equilibrium geometry of mono protonated trans-N-benzylideneaniline that arise from the use of different computational models are also discussed." @default.
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• W2080851554 date "2009-08-01" @default.
• W2080851554 modified "2023-09-25" @default.
• W2080851554 title "First-principles studies of internal rotation in protonated trans-N-benzylideneaniline" @default.
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• W2080851554 doi "https://doi.org/10.1016/j.theochem.2009.05.005" @default.
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