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Geometric consequences of electron delocalization for adenine tautomers in aqueous solution
Geometric consequences of electron delocalization were studied for all possible adenine tautomers in aqueous solution by means of ab initio methods {PCM(water)//DFT(B3LYP)/6-311+G(d,p)} and compared to those in the gas phase {DFT(B3LYP)/6-311+G(d,p)}. To measure the consequences of any type of reson...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer Berlin Heidelberg
2014
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4072068/ https://ncbi.nlm.nih.gov/pubmed/24842324 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-014-2234-4 |
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