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Conformational Analysis of Thioether Musks Using Density Functional Theory
A conformational analysis of nine macrocyclic thioether musks has been carried out using molecular mechanics (MMFF), density functional theory (DFT) using both B3LYP and M06 functionals, as well as Hartree-Fock and post-Hartree-Fock (MP2) ab initio methods. 6-Thia-, 10-thia- and 4-methyl-5-thia-14-t...
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| Formato: | Texto |
| Lenguaje: | English |
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Molecular Diversity Preservation International (MDPI)
2009
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2812833/ https://www.ncbi.nlm.nih.gov/pubmed/20111690 http://dx.doi.org/10.3390/ijms10083488 |