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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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Bibliografiske detaljer
Main Authors: Raczyńska, Ewa D., Makowski, Mariusz
Format: Artigo
Sprog:Inglês
Udgivet: Springer Berlin Heidelberg 2014
Fag:
Online adgang: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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