Investigation of Computational Reaction Mechanism for The Formation of The 6-endo Cyclization Product of 1- Vinyl 5-Hexenyl Radicals

doi:10.21597/jist.1295186

DOI: 10.21597/jist.1295186 ISSN:

Investigation of Computational Reaction Mechanism for The Formation of The 6-endo Cyclization Product of 1- Vinyl 5-Hexenyl Radicals

Meryem FISTIKÇI

General Medicine

1-Vinil 5-heksenil radikallerinin reaksiyon mekanizması için hesaplamalı bir çalışma, yoğunluk fonksiyonel teorisi kullanılarak gerçekleştirildi. Sonuçlarımız, termodinamik olarak kararlı 6-endo-trig halka kapanma ürününün oluşumuna yönelik reaksiyonun hem 5-ekso-trig hem de 6-endo-trig halka kapanma modları üzerinden ilerleyebileceğini gösterdi. Ayrıca, hesaplamalarımız, 5-ekso-trig halka kapanma ara ürününün kararlı olması durumunda, 6-endotrig halka kapanma ürününün oluşumundan 5-ekso-trig modun sorumlu olacağını gösterdi.

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