Conformational Analysis of Thioether Musks Using Density Functional Theory

International Journal of Molecular Sciences

关键词: conformational analysis;    thioether;    musk;    macrocycle;    density functional theory;    ab initio molecular orbital theory;   

DOI  :  10.3390/ijms10083488

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2009 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland.