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Purine tautomeric preferences and bond-length alternation in relation with protonation-deprotonation and alkali metal cationization
Quantum chemical calculations were carried out for deprotonated (P(−)) and protonated purine (PH(+)) and for adducts with one alkali metal cation (P(−)M(+) and PM(+), where M(+) is Li(+) or Na(+)) in the gas phase {B3LYP/6-311+G(d,p)}, a model of perfectly apolar environment, and for selected struct...
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| Publicado no: | J Mol Model |
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| Main Authors: | , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer Berlin Heidelberg
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7256107/ https://ncbi.nlm.nih.gov/pubmed/32248379 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-020-4343-6 |
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