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Pathways and populations: Stereo-electronic insights into the exocyclic torsion of 5-hydroxy-methyl-tetrahydropyran

[Image: see text] High level ab initio computations in vacuum and with the IEFPCM implicit solvent model are carried out on 5-hydroxy-methyl-tetrahydropyran to investigate the effects of water on the exocyclic torsional surface. Rotamer populations evaluated from the ω (C-C-C-O), θ (C-C-C-O) solvent...

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Detalhes bibliográficos
Main Authors: Woodcock, H. Lee, Brooks, Bernard R., Pastor, Richard W.
Formato: Artigo
Idioma:Inglês
Publicado em: 2008
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2935315/
https://ncbi.nlm.nih.gov/pubmed/18444612
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ja077633z
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