Journal of molecular modeling
Mechanistic insights into competitive water-bridged proton transfer during CO2 absorption via aqueous 3-(2-hydroxyethylamino) propan-1-ol.
Shivam Rawat, C N Ramachandran
Published: 202510.1007/s00894-025-06584-5
Abstract
CONTEXT: The dual mechanism of water-bridged proton transfer in the reaction between CO2 and 3-(2-hydroxyethylamino)propan-1-ol (HEAP) is investigated using density functional theory (DFT) calculations. The proton transfer involved in CO2 absorption…
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