Ab initio calculations on the isomerization of the 1,3-Hexadien-5-yne. (cas 10420-90-3)radical cation to the benzene structure and to nonclassical ion structures

Add time:08/02/2019    Source:sciencedirect.com

Ab initio calculations at the MRCI//ROHF/6-31G** level show that the barrier for isomerization of the 1,3-hexadien-5-yne radical cation to nonclassical structures with a five-membered ring and an exocyclic CH bond is about 15 kcal mol−1. The barrier for a subsequent isomerization to the benzene structure is calculated to be slightly higher.

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