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Quantification of thermal ring flexibilities of aromatic and heteroaromatic compounds
The consequences of thermal fluctuations occurring at room temperatures on the aromatic character of a broad group of compounds were analyzed in three distinct ways. First of all, the ring deformations were modeled along normal coordinates coming from quantum thermo-chemistry computations. The ampli...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Springer-Verlag
2010
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3168759/ https://www.ncbi.nlm.nih.gov/pubmed/21120555 http://dx.doi.org/10.1007/s00894-010-0901-7 |