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- W2354865124 abstract "The mechanism of the CO2 capture by the new task-specific ionic liquid(TSIL) of [NH2p-bim]BF4 was explored by means of density functional theory(DFT).The geometries for all the stationary points on the potential energy surfaces were optimized fully at the RB3LYP/6-311++G** level.The vibrational frequencies,zero-point energies(ZPE) and thermodynamics data were obtained.The calculation results suggested that the CO2 sequestration mechanism was CO2 combination with [NHp-bim] which was reduced in the [NH2p-bim]+ autoprotolysis.The [O2C-NHp-bim] combinational energy is 238-260 kJ/mol.This conclusion of CO2 capture by the TSIL via its fixation as an ammonium carbamate was in agreement with previous experiments." @default.
- W2354865124 created "2016-06-24" @default.
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- W2354865124 date "2007-01-01" @default.
- W2354865124 modified "2023-09-25" @default.
- W2354865124 title "DFT investigation on the CO_2 capture by the task-specific ionic liquid of [NH_2p-bim]BF_4" @default.
- W2354865124 hasPublicationYear "2007" @default.
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