Int. J. Mol. Sci. 2009, 10(8), 3488-3501; doi:10.3390/ijms10083488
Article

Conformational Analysis of Thioether Musks Using Density Functional Theory

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Received: 21 June 2009; in revised form: 24 July 2009 / Accepted: 3 August 2009 / Published: 4 August 2009
(This article belongs to the Special Issue Applications of Density Functional Theory)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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.
Keywords: conformational analysis; thioether; musk; macrocycle; density functional theory; ab initio molecular orbital theory
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MDPI and ACS Style

Setzer, W.N. Conformational Analysis of Thioether Musks Using Density Functional Theory. Int. J. Mol. Sci. 2009, 10, 3488-3501.

AMA Style

Setzer WN. Conformational Analysis of Thioether Musks Using Density Functional Theory. International Journal of Molecular Sciences. 2009; 10(8):3488-3501.

Chicago/Turabian Style

Setzer, William N. 2009. "Conformational Analysis of Thioether Musks Using Density Functional Theory." Int. J. Mol. Sci. 10, no. 8: 3488-3501.

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