1999•Unpublished venueRequires access
Ab initio studies on the mechanism of the cycloaddition reaction between isocyanic acid and formaldehyde catalytic effect
Yan Wang
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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.