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Variations of the tautomeric preferences and π-electron delocalization for the neutral and redox forms of purine when proceeding from the gas phase (DFT) to water (PCM)
Quantum-chemical calculations were performed for all possible nine neutral tautomers of purine and their oxidized and reduced forms in water {PCM//DFT(B3LYP)/6−311+G(d,p)} and compared to those in the gas phase {DFT(B3LYP)/6−311+G(d,p)}. PCM hydration influences geometries, π-electron delocalization...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Springer Berlin Heidelberg
2013
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3744648/ https://www.ncbi.nlm.nih.gov/pubmed/23832652 http://dx.doi.org/10.1007/s00894-013-1926-5 |