1-Vinil 5-Heksenil Radikallerinin 6-endo Siklizasyon Ürününün Oluşumu için Hesaplamalı Reaksiyon Mekanizmasının İncelenmesi

Year 2023, , 1799 - 1803, 01.09.2023

Meryem Fıstıkçı

https://doi.org/10.21597/jist.1295186

Abstract

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-endo-trig halka kapanma ürününün oluşumundan 5-ekso-trig modun sorumlu olacağını gösterdi.

Keywords

Baldwin kuralları, Halka kapanma, Vinil radikali, İminil radikali, Yoğunluk foksiyonel teori, Hesaplamalı kimya

Thanks

Yazar desteği için Hakkari Üniversitesi'ne teşekkür eder.

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

Abstract

A computational study for reaction mechanism of 1-vinyl 5-hexenyl radicals is carried out using the density functional theory. The results showed that the reaction for the formation of thermodynamically stable 6-endo-trig cyclization product can progress over both 6-endo-trig and 5-exo-trig cyclization. Moreover, our computations demonstrated that when 5-exo-trig cyclization intermediate is stable, 5-exo-trig cyclization mode would be responsible for the formation of the 6-endo-trig cyclization product.

Keywords

Baldwin’s rules, Cyclization, Vinyl radical, Iminyl radical, Density functional theory, Computational chemistry

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