title: Two-dimensional infrared correlation spectroscopy and principal component analysis on the carbonation of sterically hindered alkanolamines.
abstract: Despite the academic and industrial importance of the chemical reaction between carbon dioxide (CO(2)) and alkanolamine, the delicate and precise monitoring of the reaction dynamics by conventional one-dimensional (1D) spectroscopy is still challenging, due to the overlapped bands and the restricted static information. Herein, we report two-dimensional infrared correlation spectroscopy (2D IR COS) and principal component analysis (PCA) on the reaction dynamics of a sterically hindered amine, 2-[(1,1-dimethylethyl)amino]ethanol (TBAE) and CO(2). The formation of carbonate rather than carbamate species, which contribute to the unusual high working capacity of ∼1 mole CO(2) per mole of TBAE at 40 °C, occurs through deprotonation of the hydroxyl group, protonation on the nitrogen atom of the amino group, and formation of a carbonate species due to the steric hindrance of the tert-butyl group. In particular, PCA captures the chemical transition into a carbonate species and the main contributions of ν(CO(2)), ν(OH), ν(C - N), and ν(C=O) bands to the carbonation, while 2D IR COS verifies the interrelation of four bands and their changes. Therefore, these results provide a powerful analytic method to understand the complex and abnormal reaction dynamics as well as the rational design strategy for the CO(2) absorbents.
authors: Department of Chemistry and Research Institute of Basic Sciences, Kyung Hee University, 1 Hoegi-dong, Dongdaemun-gu, Seoul 130-701, Korea.
authors: Youngeun
authors: Y
authors: Cheon
authors: Young Mee
authors: YM
authors: Jung
authors: Jeesun
authors: J
authors: Lee
authors: Heehwan
authors: H
authors: Kim
authors: Jinkyu
authors: J
authors: Im
authors: Minserk
authors: M
authors: Cheong
authors: Hoon Sik
authors: HS
authors: Kim
authors: Ho Seok
authors: HS
authors: Park
mesh_terms: D000438:Alcohols / Q000737:chemistry*; D000588:Amines / Q000737:chemistry*; D002245:Carbon Dioxide / Q000737:chemistry*; D025341:Principal Component Analysis; D012995:Solubility; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D000438:Alcohols; D000588:Amines; D002245:Carbon Dioxide