MINDO-forces study on the keto-enol tautomerism of α-substituted acetaldehydes XCH2CH=O (X = H, F, OH, CN, NH2, NO2, CH3, CF3, OCH3):: Comparison with acetyl derivatives

被引：0

作者：

Al-Halasah, WF ^{[1
]}

Khalil, SM ^{[1
]}

机构：

[1] Univ Mutah, Coll Sci, Dept Chem, Al Karak, Jordan

来源：

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES | 2004年 / 59卷 / 12期

关键词：

alpha-substituted acetaldehyde; keto enol tautomerism; acetyl derivative;

D O I：

暂无

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

MINDO-Forces calculations with complete geometry optimization have been performed on asubstituted acetaldehydes XCH2CH=O and their enols (X = H, F,OH,CN, NH2. NO2, CH3, CF3, OCH3). All substituents were found to decrease the stability of the acetaldehyde and mostly in the case of electron withdrawing capacity (e. g NO2 and CF3). This agrees with theoretical calculations, except in the case of F. The substituent effects on the stabilities in this study are compared with results obtained from our previous theoretical calculations on acetyl derivatives. Geometrical parameters, electron densities, and Gibbs free energies are reported.

引用

页码：980 / 986

页数：7

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