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

被引：40

作者：

Jakobsen, Jana P. ^{[1
]}

da Silva, Eirik F. ^{[1
]}

Krane, Jostein ^{[1
]}

Svendsen, Hallvard F. ^{[1
]}

机构：

[1] Norwegian Univ Sci & Technol, Dept Chem Engn, N-7491 Trondheim, Norway

来源：

JOURNAL OF MAGNETIC RESONANCE | 2008年 / 191卷 / 02期

关键词：

CO2; absorbent; NMR; quantum mechanical calculations; protonation shifts; speciation;

D O I：

10.1016/j.jmr.2007.12.022

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

C-13 and H-1 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. (c) 2008 Elsevier Inc. All rights reserved.

引用

页码：304 / 314

页数：11

共 26 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[2] Absorption of carbon dioxide into aqueous piperazine: reaction kinetics, mass transfer and solubility [J].

Bishnoi, S ;

Rochelle, GT .

CHEMICAL ENGINEERING SCIENCE, 2000, 55 (22) :5531-5543

[3] Thermodynamics of piperazine/methyldiethanolamine/water/carbon dioxide [J].

Bishnoi, S ;

Rochelle, GT .

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2002, 41 (03) :604-612

[4] Determination of the structural features of distinct amines important for the absorption of CO2 and regeneration in aqueous solution [J].

Bonenfant, D ;

Mimeault, M ;

Hausler, R .

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2003, 42 (14) :3179-3184

[5] A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics [J].

Cances, E ;

Mennucci, B ;

Tomasi, J .

JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (08) :3032-3041

[6] Designer solvents for energy efficient CO2 separation from flue gas streams [J].

Chakma, A ;

Tontiwachwuthikul, P .

GREENHOUSE GAS CONTROL TECHNOLOGIES, 1999, :35-42

[7] CO2 ABSORPTION IN AQUEOUS-SOLUTIONS OF HINDERED AMINES [J].

CHAKRABORTY, AK ;

ASTARITA, G ;

BISCHOFF, KB .

CHEMICAL ENGINEERING SCIENCE, 1986, 41 (04) :997-1003

[8] Thermodynamics of aqueous potassium carbonate, piperazine, and carbon dioxide [J].

Cullinane, JT ;

Rochelle, GT .

FLUID PHASE EQUILIBRIA, 2005, 227 (02) :197-213

[9]

Frisch, 2016, GAUSSIAN16 REVISIONC

[10]

HAKKA L, 2004, Patent No. 20040253159

← 1 2 3 →