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

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

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.

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