作　　者： ; ; ; ; ;

机构地区： 华南理工大学化学与化工学院应用化学系

出　　处： 《Chinese Journal of Structural Chemistry》 2004年第10期1183-1188,共6页

摘　　要： 在RHF/6-31G和B3LYP/6-31G水平上对顺式(Cis-)与反式(Trans-)2-丁基-四氢噻吩亚砜(BTHTO)进行几何优化,应用规范不变原子轨道法(GIAO)在6-31G、6-31+G、6-31++G和6-31+G(2d,p)水平上计算了Cis-和Trans-BTHTO的13C-NMR,对13C-NMR谱进行了归属。结果表明,BTHTO噻吩五元环的稳定构象呈半椅式,Cis-和Trans-BTHTO中与硫原子直接碳原子13C-NMR的显著差异主要是由于空间构型不同引起分子的静电势场对相应碳原子的屏蔽作用不同所致。 The 13C-NMR chemical shifts of cis- and trans-2-nutyl-tetrahydrothiophene-1-oxide (BTHTO) have been calculated with RHF and B3LYP methods at the 6-31G**, 6-31+G** and 6-31++G** levels by using ab initio GIAO method. The calculated 13C chemical shifts of BTHTO are in good agreement with the experimental data. Chemical shifts calculated by the B3LYP/6-31+G**//RHF/6-31G* method is preferable. The 13C-NMR difference between cis- and trans-BTHTO has been reasonably explained by the 2p electronic population of C atoms, geometry and electrostatic potential of the molecules. Geometries of cis- and trans-THTO optimized at the RHF/6-31G* and B3LYP/6-31G* levels indicated that the tetrahydrothiophene cycle is of half-chair conformation.

关 键 词： 丁基 四氢噻吩亚砜 规范不变原子轨道法 碳 核磁共振谱 半椅式 贵金属萃取剂

领　　域： [理学] [理学] [理学] [理学]