Conformational preferences of thiacrown ethers containing a 5,5′-bi-1,2,4-triazine subunit: X-ray analysis and DFT calculations
[摘要] The crystal structure determinations and theoretical calculations at DFT/B3LYP/6-311++G(d,p) level of 5,5′-bi-1,2,4-triazine thiacrown ethers containing 16-, 19- and 22-membered macrocyclic ring were used to analyze their conformational preferences in the crysalline state and gaseous phase.
[发布日期] [发布机构]
[效力级别] [学科分类] 内科医学
[关键词] 5;5′-bi-1;2;4-triazine;conformational analysis;crown ethers;theoretical calculations at DFT/B3LYP/6-311++G(d;p) level;X-ray analysis [时效性]
