3-芳胺甲烯基-5,6-二氢-二氢吡喃-2,4-二酮类化合物催化氢化反应选择性的理论研究

Theoretical Study on the Reaction Selectivity of the Catalytic Hydrogenation of 3-Analinomethylidene-5,6-2H-dihydropyran-2,4-diones

用分子力学方法、 AM1半经验方法以及从头算密度泛函 B3 LYP/ 6-3 1 1 G**方法研究了 3 -芳胺甲烯基-5 ,6-二氢 -二氢吡喃 -2 ,4-二酮类化合物在催化氢化反应中影响反应选择性的因素 ,结果表明 。

Based on diverse groups(R), which located on the 6 substituted site of the dihydropyrandione ring, the final products obtained from the catalytic hydrogenation of 3 analinomethylidene 5,6 2H dihydropyran 2,4 diones are very different. The selectivity of the title reaction has been studied by means of B3LYP/6 311G ** , AM1 semi empirical method and molecular mechanics (Tripos force field). The results obtained show that the reaction selectivity is decided by the stability of radical intermediate at the first step and the stability is affected by group R.