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Conformational Analysis of Thioether Musks Using Density Functional Theory

William N Setzer

Int J Mol Sci. 2009 Aug 4;10(8):3488-501.

PMID: 20111690

Abstract:

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.

Chemicals Related in the Paper:

Catalog Number Product Name Structure CAS Number Price
AP106025 Pentadecanolide Pentadecanolide 106-02-5 Price
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