A new measurement of amine steric hindrance - N exposure

SEPARATION AND PURIFICATION TECHNOLOGY(2022)

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摘要
A new measurement of steric hindrance effect of amines, N exposure, is proposed. N exposure outperforms traditional parameters as it is independent of group-specific parameters and accounts for the spatial arrangements of pendant groups. Such a measurement can facilitate the screening of sterically hindered amines for carbon capture with improved CO2 loading capacities. Along with this study, a script is provided to quantify the N exposure for other amine molecules of interest.
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关键词
CO2 capture, Amine-CO2 reaction, Steric hindrance, Density functional theory
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