Journal article
First-principies studies of internal rotation in protonated trans-N-benzylideneaniline
Journal of molecular structure. Theochem, v 908(1-3), pp 122-124
30 Aug 2009
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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 -N=C- 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. (C) 2009 Elsevier B.V. All rights reserved.
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Details
- Title
- First-principies studies of internal rotation in protonated trans-N-benzylideneaniline
- Creators
- Henryk Bednarski - Centre of Polymer and Carbon MaterialsMarian Domanski - Centre of Polymer and Carbon MaterialsJan Weszka - Centre of Polymer and Carbon MaterialsKarl Sohlberg - Drexel University
- Publication Details
- Journal of molecular structure. Theochem, v 908(1-3), pp 122-124
- Publisher
- Elsevier
- Number of pages
- 3
- Grant note
- NN507413133 / Polish Ministry of Science and Higher Education; Ministry of Science and Higher Education, Poland
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemistry
- Web of Science ID
- WOS:000268649500019
- Scopus ID
- 2-s2.0-67649881118
- Other Identifier
- 991019168667104721
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- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Chemistry, Physical