Staff Publications

Staff Publications

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    'Staff publications' is the digital repository of Wageningen University & Research

    'Staff publications' contains references to publications authored by Wageningen University staff from 1976 onward.

    Publications authored by the staff of the Research Institutes are available from 1995 onwards.

    Full text documents are added when available. The database is updated daily and currently holds about 240,000 items, of which 72,000 in open access.

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Record number 456638
Title Quantum Chemical Studies on Solvents for Post-Combustion Carbon Dioxide Capture: Calculation of pKa and Carbamate Stability of Disubtituted Piperazines
Author(s) Gangarapu, S.; Wierda, G.J.; Marcelis, A.T.M.; Zuilhof, H.
Source ChemPhysChem 15 (2014). - ISSN 1439-4235 - p. 1880 - 1886.
Department(s) Organic Chemistry
Publication type Refereed Article in a scientific journal
Publication year 2014
Keyword(s) sterically hindered amines - co2 capture - aqueous piperazine - pilot-plant - absorption - performance - technology - basicities - parameters - constants
Abstract Piperazine is a widely studied solvent for post-combustion carbon dioxide capture. To investigate the possibilities of further improving this process, the electronic and steric effects of CH3, CH2F, CH2OH, CH2NH2, COCH3, and CN groups of 2,5-disubstituted piperazines on the pKa and carbamate stability towards hydrolysis are investigated by quantum chemical methods. For the calculations, B3LYP, M11L, and spin-component-scaled MP2 (SCS-MP2) methods are used and coupled with the SMD solvation model. The experimental pKa values of piperazine, 2-methylpiperazine, and 2,5-dimethylpiperazine agree well with the calculated values. The present study indicates that substitution of CH3, CH2NH2, and CH2OH groups on the 2- and 5-positions of piperazine has a positive impact on the CO2 absorption capacity by reducing the carbamate stability towards hydrolysis. Furthermore, their higher boiling points, relative to piperazine itself, will lead to a reduction of volatility-related losses.
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