丙烯醛光致脱羰机理的量子化学研究

Quantum Chemical Study on the Tautomeric Mechanism of Photodecarbonylation Reaction of Acrolein

用量子化学方法研究了丙烯醛基态和激发态的反应途径,通过比较不同反应途径的反应势垒和中间产物构型的稳定性,从理论上得出该反应的反应机理.

AM1 method has been used to study the reaction pathway of acrolein in the basis state and the excited states. Comparing different reaction barriers and intermediate - products stablity, we have deduced the mechanism theoretically.