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7448188 
Journal Article 
Ab initio study of the reaction of carbamate formation from CO2 and alkanolamines 
da Silva, EF; Svendsen, HF 
2004 
Yes 
Industrial and Engineering Chemistry Research
ISSN: 0888-5885
EISSN: 1520-5045 
American Chemical Society 
43 
13 
3413-3418 
English 
WOS:000222142000022 
Ab initio calculations and a continuum model have been used to study the mechanism for formation of carbamate from CO2 and alkanolamines. The molecules studied are ethanolamine and diethanolamine. A brief review is also made of published experimental observations relevant to the reaction mechanism. The ab inito results suggest that a single-step, third-order reaction is the most likely. It would seem unlikely that a zwitterion intermediate with a significant lifetime is present in the system. A single-step mechanism also seems to be in good agreement with the experimental data. 
Carbon dioxide; Mathematical models; Nitrogen compounds; Reaction kinetics; Carbamate formation; Continuum model; Chemical engineering; alkanolamine; carbamic acid; carbon dioxide; diethanolamine; ethanolamine; mathematical analysis; ab initio calculation; article; energy transfer; reaction analysis; synthesis 
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