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Conformational analysis of thioether musks using density functional theory.

Setzer WN - Int J Mol Sci (2009)

Bottom Line: 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.

View Article: PubMed Central - PubMed

Affiliation: Department of Chemistry, University of Alabama in Huntsville, 35899, USA. wsetzer@chemistry.uah.edu

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.

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Macrocyclic musks discussed in this work.
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f10-ijms-10-03488: Macrocyclic musks discussed in this work.


Conformational analysis of thioether musks using density functional theory.

Setzer WN - Int J Mol Sci (2009)

Macrocyclic musks discussed in this work.
© Copyright Policy - open-access
Related In: Results  -  Collection

License 1 - License 2
Show All Figures
getmorefigures.php?uid=PMC2812833&req=5

f10-ijms-10-03488: Macrocyclic musks discussed in this work.
Bottom Line: 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.

View Article: PubMed Central - PubMed

Affiliation: Department of Chemistry, University of Alabama in Huntsville, 35899, USA. wsetzer@chemistry.uah.edu

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.

Show MeSH