Conformational Analysis of Thioether Musks Using Density Functional Theory

被引：5

作者：

Setzer, William N. ^{[1
]}

机构：

[1] Univ Alabama, Dept Chem, Huntsville, AL 35899 USA

来源：

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES | 2009年 / 10卷 / 08期

关键词：

conformational analysis; thioether; musk; macrocycle; density functional theory; ab initio molecular orbital theory; MOLECULAR-STRUCTURE; RELATIVE ENERGIES; AB-INITIO; CYCLOALKANES; CYCLOHEXADECANE; DYNAMICS; LACTONE; CRYSTAL; DESIGN; DFT;

D O I：

10.3390/ijms10083488

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

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.

引用

页码：3488 / 3501

页数：14