Journal
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
Volume 58, Issue 8, Pages 3549-3554Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.iecr.8b06229
Keywords
-
Categories
Funding
- COURSES project
Ask authors/readers for more resources
Ab initio quantum chemical calculations, combined with the SMD solvation model, have been conducted to reveal CO, absorption mechanisms and the origin of the reduced stability of carbamate in aqueous solution of 2-amino-2-methyl-1-propanol (AMP). The calculated Gibbs free energy change for all the elementary steps in the conversion of carbamate to bicarbonate reveals that the reduced thermodynamic stability of AMP carbamate is largely ascribable to the shift of the equilibrium from the carbamate to the zwitterion intermediate, from which CO, can be released and successively converted to bicarbonate. This feature of AMP is an attribute of the electronic effects of the substitution by methyl groups specifically at the a carbon. Furthermore, the steric effects of the methyl groups are investigated from a dynamical point of view that suggests a new scenario in which the methyl groups promote the release of CO, from the zwitterion intermediate.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available