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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...
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| Опубликовано в: : | Theor Chem Acc |
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| Главные авторы: | , , , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
Springer Berlin Heidelberg
2018
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| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6383956/ https://ncbi.nlm.nih.gov/pubmed/30872951 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00214-018-2383-0 |
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