A Mechanistic Study on the Reactions of Vinyl Carbene with Hydrogen , Carbon Monoxide and Carbon Dioxide : Shed Light on Further Manipulations

Content Provider	Semantic Scholar
Author	Yildiz, Cem B.
Copyright Year	2017
Abstract	Density Functional calculations have been used to explore the potential energy profiles of H2, CO, and CO2 activation reactions by 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 CO2 proceed in a concerted or stepwise manners to form 3 and 5. However, that of CO reaction occur in only concerted fashion for the proposed products 15 and 16. Furthermore, the compound 1 is found to be most reactive than 5 and 16 towards H2 with the required lower energy barrier. Finally, the more dominant routes are determined to be formation processes of 3, 4, and 10.
File Format	PDF HTM / HTML
Alternate Webpage(s)	http://dergipark.gov.tr/download/article-file/270386
Language	English
Access Restriction	Open
Subject Keyword	Carbon Dioxide Euthanasia Carbon Monoxide Density functional theory Hydrogen Polyvinyl Chloride Selectivity (electronic) Stepwise regression Vinyl Chloride carbene
Content Type	Text
Resource Type	Article