NMR and theoretical study on conformation of methacrolein dimer, 2,5-dimethyl-3,4-dihydro-2H-pyran-2-carboxyaldehyde

被引：4

作者：

Sofue, S

Yamasaki, T

Morita, H

Kitahama, Y

机构：

[1] Asahi Chem Ind Co Ltd, Analyt Res Lab, Kawasaki Works, Kawasaki Ku, Kawasaki, Kanagawa 2100863, Japan

[2] Asahi Chem Ind Co Ltd, Dept Comp Sci, Fuji, Shizuoka 4168501, Japan

[3] Asahi Chem Ind Co Ltd, Synthet Rubber Dept, Kawasaki Works, Kawasaki Ku, Kawasaki, Kanagawa 2100863, Japan

[4] Japan Elastomer Co Ltd, Ooita 8700189, Japan

来源：

POLYMER JOURNAL | 1998年 / 30卷 / 11期

关键词：

C-13 nuclear magnetic resonance; H-1 nuclear magnetic resonance; methacrolein dimer; conformational analysis; theoretical calculations;

D O I：

10.1295/polymj.30.891

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

Detailed structures of methacrolein dimer (MAD) were analyzed by nuclear magnetic resonance (NMR) and theoretical calculations. Two dimensional H-1 and C-13 NMR peaks were assigned. Relative stability of conformations and interconversion barrier height were studied by semi-empirical MNDO and nb initio DFT calculations. Barrier height between pseudoaxial and pseudoequatorial half-chair conformers was 5.8 kcal mol(-1). Separations of chemical shifts of two protons bonded to the same methylene carbons became larger as measurement temperature decreased, due to reduced mobility of the ring framework.

引用

页码：891 / 896

页数：6

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