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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...
| Autores principales: | , , |
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| Formato: | Texto |
| Lenguaje: | English |
| Publicado: |
Springer-Verlag
2010
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3094660/ https://www.ncbi.nlm.nih.gov/pubmed/20623308 http://dx.doi.org/10.1007/s00894-010-0783-8 |