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Journals / Anadolu Üniversitesi Bilim ve Teknoloji Dergisi :B-Teorik Bilimler / 2017 / Cilt: 5 - Sayı: 1

A MECHANISTIC STUDY ON THE REACTIONS OF VINYL CARBENE WITH HYDROGEN, CARBON MONOXIDE AND CARBON DIOXIDE: SHED LIGHT ON FURTHER MANIPULATIONS

VİNİL KARBEN YAPISININ HİDROJEN, KARBON MONOKSİT VE KARBON DİOKSİT İLE TEPKİMELERİ ÜZERİNE MEKANİSTİK BİR ÇALIŞMA: İLERİ ÇALIŞMALARA BİR IŞIK

Cem Burak YILDIZ
Pages
91–99
Publication Date
2022-10-12
DOI
—
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

Finally, the more dominant routes are determined to be formation processes of 3, 4, and 10.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:Density Functional calculations have been used to explore the potential energy profiles of H2, CO, and CO2 activation reactionsby vinyl carbene structure 1.
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Key Findings & Data:The reactions of vinyl carbene 1 with CO2 was proposed to yield a variety of possible products(3−5) depending on its selectivity.
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Conclusion & Impact:Finally, the more dominant routes are determined to be formation processes of 3, 4, and 10.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Domain Parameters

Abstract

Density Functional calculations have been used to explore the potential energy profiles of H2, CO, and CO2 activation reactionsby vinyl carbene structure 1. The reactions of vinyl carbene 1 with CO2 was proposed to yield a variety of possible products(3−5) depending on its selectivity. The density functional calculations established that the proposed reactions of 1 with CO2proceed in a concerted or stepwise manners to form 3 and 5. However, that of CO reaction occur in only concerted fashion forthe proposed products 15 and 16. Furthermore, the compound 1 is found to be most reactive than 5 and 16 towards H2 with therequired lower energy barrier. Finally, the more dominant routes are determined to be formation processes of 3, 4, and 10.

Özet

Yoğunluk fonksiyoneli teorisi H2, CO ve CO2 moleküllerinin vinil karben 1 bileşiği ile aktivasyonu sonucu oluşan enerji yüzeylerini incelemek için kullanılmıştır. Seçiciliğe bağlı olarak vinil karben 1 bileşiğinin CO2 molekülü ile tepkimesi çeşitli muhtemel ürünlerin (3−5) oluşabileceğini önermektedir. Yoğunluk fonksiyoneli teorisi hesaplamaları 3 ve 5 numaralı ürünlerin oluşum tepkimelerinin tek basamak veya basamak basamak mekanizmalar üzerinden yürüyebileceğini göstermektedir. Buna karşın, 1 numaralı yapının CO ile tepkimesi sonucunda olası ürünler 15 ve 16 yalnızca tek basmak içermektedir. Dahası, H2 aktivasyon tepkimeleri değerlendirildiğinde 1 numaralı yapının 5 ve 16 numaralı yapılara nazaran daha reaktif olduğu elde edilen enerji bariyerleri ile tespit edilmiştir. Sonuç olarak, en uygun mekanizmalar 3, 4 ve 10 numaralı yapıların oluşumları için tespit edilmiştir.

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Cite This Article

YILDIZ, C. B. (2022). A MECHANISTIC STUDY ON THE REACTIONS OF VINYL CARBENE WITH HYDROGEN, CARBON MONOXIDE AND CARBON DIOXIDE: SHED LIGHT ON FURTHER MANIPULATIONS. Anadolu Üniversitesi Bilim ve Teknoloji Dergisi :B-Teorik Bilimler, Cilt: 5 - Sayı: 1, 91–99. https://ajindex.com/articles/438552

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