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Prediction of binding bond energy between phosphorous-based ionic liquids and CO 2. Assessment of the CO 2-anion interactions
Indarto A.a, Palgunadi J.
a Department of Chemical Engineering, Institut Teknologi Bandung, Labtek X, Kampus ITB, Indonesia
b Department of Chemistry and Research Institute of Basic Science, Kyung Hee University, South Korea
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]The absorption of carbon dioxide (CO 2) in phosphorous-based ionic liquids was studied theoretically by the molecular modeling ab initio density functional theory (dispersion-corrected B3LYP) and second-order Møller-Plesset perturbation methods. Several types of phosphate- and phosphite-based anions were employed and the calculation results were compared with recent published papers. The interaction energy between CO 2 and anion, following the result of Bhargava and Balasubramanian, was calculated in order to have a better understanding on the effect of different functional groups on the interaction between CO 2 and anion. The computational results indicated that the molar volume of the anion molecules played an important role on the absorption mechanism of CO 2 due to the CO 2-philicity of carbonyl and alkyl groups. © 2011 Springer-Verlag.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Ab initio,Absorption mechanisms,Alkyl groups,Bond energies,Computational results,Interaction energies,Perturbation method,Philicity,Second orders[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Ab initio density functional theory (DFT),Absorption,CO 2,CO 2-anion interaction,Ionic liquids[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.1007/s11581-011-0606-7[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]