ENVR 82 |
| Increased concentrations of CO2 in the atmosphere aggravate global climate change. Methods are needed for directly removing CO2 from the atmosphere, i.e., we need CO2 absorbers. CO2 dissolves in DMSO solution to produce HCO3- and/or CO3-2 anion. A macrocyclic amidourea recently synthesized by Brooks, et al., reacts with CO2 from the atmosphere in DMSO to form a complex in which a CO3 group is held by a number of O—H-N H-bonds within a bowl-shaped cavity. We have calculated the structure, stability and vibrational spectra of this complex, using density functional techniques and polarized double zeta basis sets. Both basis set superposition effects and polarizable continuum effects on the complex geometry and stability have been evaluated. We correctly predict that this CO3-2 complex (and its HCO3- analog) are significantly more stable than the analog complex with Cl-. |
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New Energy Technology
1:00 PM-2:40 PM, Tuesday, March 24, 2009 Hilton -- Alpine Ballroom West, Oral
Division of Environmental Chemistry |