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-tetradecananolide, 4-thia-, 7-thia-, 11-thia- and 12-thia-15-pentadecanolide and 6-thia- and 12-thia-16-hexadecanolide were modeled. Unfortunately, there was little agreement between the computational methods at the levels of theory used in this study.
Setzer
William N
WN
Department of Chemistry, University of Alabama in Huntsville, 35899, USA. wsetzer@chemistry.uah.edu
D005229:Fatty Acids, Monounsaturated / Q000737:chemistry*; D008958:Models, Molecular; D009010:Monte Carlo Method; D013440:Sulfides / Q000737:chemistry*
D005229:Fatty Acids, Monounsaturated; D013440:Sulfides; C008563:musk