NMR study and quantum mechanical calculations on the 2-[(2-aminoethyl)amino]-ethanol-H2O-CO2 system

Jana P Jakobsen; Eirik F da Silva; Jostein Krane; Hallvard F Svendsen

doi:10.1016/j.jmr.2007.12.022

NMR study and quantum mechanical calculations on the 2-[(2-aminoethyl)amino]-ethanol-H2O-CO2 system

J Magn Reson. 2008 Apr;191(2):304-14. doi: 10.1016/j.jmr.2007.12.022. Epub 2008 Jan 9.

Authors

Jana P Jakobsen¹, Eirik F da Silva, Jostein Krane, Hallvard F Svendsen

Affiliation

¹ Department of Chemical Engineering, Norwegian University of Science and Technology, 7491 Trondheim, Norway.

PMID: 18234533
DOI: 10.1016/j.jmr.2007.12.022

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.

Publication types

Comparative Study

MeSH terms

Absorption
Carbon Dioxide / chemistry*
Computer Simulation
Ethanol / chemistry*
Magnetic Resonance Spectroscopy / methods*
Models, Chemical*
Models, Molecular*
Quantum Theory
Water / chemistry*

Substances

Water
Carbon Dioxide
Ethanol