| 2-丁基-四氢噻吩亚砜13C-NMR的理论研究 |
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| 引用本文： | 徐志广,古国榜,吴松平,黎达成,刘海洋. 2-丁基-四氢噻吩亚砜13C-NMR的理论研究[J]. 结构化学, 2004, 23(10): 1183-1188 |
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| 作者姓名： | 徐志广 古国榜 吴松平 黎达成 刘海洋 |
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| 作者单位： | 华南理工大学应用化学系,广州,510640;华南理工大学应用化学系,广州,510640;香港科技大学化学系,香港 |
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| 基金项目： | 国家自然科学基金(29971011)，广东省自然科学基金(000489) |
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| 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。
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| 关 键 词： | 2-丁基-四氢噻吩亚砜 规范不变原子轨道法 13C-NMR 量子化学 |
A Theoretical Study on 13C-NMR of 2-Butyl-tetrahydrothiophene-1-oxide |
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| XU Zhi-Guanga GU Guo-Banga WU Song-Pinga LAI Tat-Shinga,b LIU Hai-Yanga a. A Theoretical Study on 13C-NMR of 2-Butyl-tetrahydrothiophene-1-oxide[J]. Chinese Journal of Structural Chemistry, 2004, 23(10): 1183-1188 |
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| Authors: | XU Zhi-Guanga GU Guo-Banga WU Song-Pinga LAI Tat-Shinga b LIU Hai-Yanga a |
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| Abstract: | 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. |
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| Keywords: | butyl-tetrahydrothiophene-1-oxide GIAO 13C NMR quantum chemistry calculation |
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