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Phenylisoserine in the gas-phase and water: Ab initio studies on neutral and zwitterion conformers
The conformational landscape of phenylisoserine (PhIS) was studied. Trial structures were generated by allowing for all combinations of single-bond rotamers. Based on the B3LYP/aug-cc-pVDZ calculations 54 conformers were found to be stable in the gas phase. The six most stable conformers were furthe...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer-Verlag
2010
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3094660/ https://ncbi.nlm.nih.gov/pubmed/20623308 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-010-0783-8 |
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