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A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl
Biphenyl is a prototype molecule, the study of which is important for a proper understanding of stereo-electronic effects. In the gas phase it has an equilibrium central torsion angle of ~ 45° and shows both a planar (0°) and a perpendicular (90°) torsional energy barrier. The latter is analysed for...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer Berlin Heidelberg
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6383956/ https://www.ncbi.nlm.nih.gov/pubmed/30872951 http://dx.doi.org/10.1007/s00214-018-2383-0 |