异氰酸与甲醛环加成反应机理的从头算研究-催化效应

Ab initio studies on the mechanism of the cycloaddition reaction between isocyanic acid and formaldehyde catalytic effect

采用从头算方法研究了异氰酸与甲醛环加成反应的机理，并研究了 Ｂ Ｈ３ 对此反应的催化效应，结果表明，非催化反应基本上为同步的协同反应，而 Ｂ Ｈ３ 催化的反应则为非同步的协同反应，且 Ｂ Ｈ３

Ab initio calculations were used to study the mechanism of the cycloaddition reaction between isocyanic acid and formaldehyde.The catalytic effect of BH 3 on the reaction was studied too.Both uncatalyzed reaction and BH 3 catalyzed reaction proceeded via a concerted way.Uncatalyzed reaction was a synchronous process .In contrast,BH 3 catalyzed reaction was a asynchronous process.BH 3 catalyzed reaction was easier to proceed than uncatalyed reaction.