| 异氰酸与甲醛环加成反应机理的从头算研究-催化效应 |
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| 引用本文： | 王岩.异氰酸与甲醛环加成反应机理的从头算研究-催化效应[J].信阳师范学院学报(自然科学版),1999,12(4):407-409. |
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| 作者姓名： | 王岩 |
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| 作者单位： | 信阳师范学院,化学系,河南,信阳,464000 |
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| 摘 要： | 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ＢＨ３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ＢＨ３催化的反应则为非同步的协同反应，且ＢＨ３催化反应比非催化反应容易进行得多。
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| 关 键 词： | 异氰酸 甲醛 环加成 从头算 催化效应 |
| 文章编号： | 1003-0972(1999)04-0407-03 |
Ab initio studies on the mechanism of the cycloaddition reaction between isocyanic acid and formaldehyde-catalytic effect |
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| WANG Yan.Ab initio studies on the mechanism of the cycloaddition reaction between isocyanic acid and formaldehyde-catalytic effect[J].Journal of Xinyang Teachers College(Natural Science Edition),1999,12(4):407-409. |
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| Authors: | WANG Yan |
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| Abstract: | 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. |
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| Keywords: | isolyanic acid formaldehyde cycloaddition reaction ab initio |
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