波谱学杂志2011，Vol.28Issue(1)：153-159,7.
季戊四醇双缩苯乙二酮异构体的NMR研究
Isomers of Pentaerythritol Diacetals: NMR Spectroscopy and Theoretical Computation
摘要
Abstract
The compound 3,3-dimethyl-3,3'-dibenzyl-2,2', 4,4'-tetraoxaspiro [5,5] undecane was synthesized. 1 H NMR spectroscopy and theoretical computation was used to characterize the hydrogen atoms in the compound. With Gaussian03 software package,the results of potential energy scanning revealed that four possible conformations existed for the undecane. The 1H chemical shifts of the four possible isomers were calculated under B3LYP/6-311 + + g** level. The isomer showed the smallest difference between the theoretical results and experimental results was considered to be the correct conformation. The electron density maps of different isomers were drawn from its CHK files,which revealed electrostatic shielding that was consistent with the change of 1 H chemical shift.关键词
核磁共振(NMR)/季戊四醇双缩苯乙二酮/计算/图形化Key words
NMR/ pentaerythritol diacetals/ computation/ graphical分类
化学化工引用本文复制引用
张震威,席海涛,高亚军,孙小强,云志..季戊四醇双缩苯乙二酮异构体的NMR研究[J].波谱学杂志,2011,28(1):153-159,7.基金项目
国家自然科学基金资助项目(20872051). （20872051）
