title: NMR study and quantum mechanical calculations on the 2-[(2-aminoethyl)amino]-ethanol-H2O-CO2 system.
abstract: 13C and 1H NMR spectra were obtained for AEEA (2-[(2-aminoethyl)amino]-ethanol)-H2O-CO2 systems and quantum mechanical calculations were carried out for the different AEEA species. The results suggest that the main AEEA species under the conditions studied are free amine, primary carbamate, and secondary carbamate. There is also some indication that a dicarbamate species is formed, this species does however only appear to be formed in small amounts. Comparison between experimental data and quantum mechanical calculations suggest that most AEEA species take on conforms with some degree of intramolecular hydrogen bonding.
authors.affiliation: Department of Chemical Engineering, Norwegian University of Science and Technology, 7491 Trondheim, Norway.
authors.forename: Jana P
authors.initials: JP
authors.lastname: Jakobsen
authors.forename: Eirik F
authors.initials: EF
authors.lastname: da Silva
authors.forename: Jostein
authors.initials: J
authors.lastname: Krane
authors.forename: Hallvard F
authors.initials: HF
authors.lastname: Svendsen
mesh_terms: D000042:Absorption; D002245:Carbon Dioxide / Q000737:chemistry*; D003198:Computer Simulation; D000431:Ethanol / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D011789:Quantum Theory; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D002245:Carbon Dioxide; D000431:Ethanol