title: Interaction energies of CO2·amine complexes: effects of amine substituents.
abstract: To focus on the identification of potential alternative amine carbon capture compounds, CO(2) with methyl, silyl, and trifluoromethyl monosubstituted and disubstituted amine compounds were studied. Interaction energies of these CO(2)·amine complexes were determined via two methods: (a) an ab initio composite method, the correlation consistent composite approach (ccCA), to determine interaction energies and (b) density functional theories, B3LYP/aug-cc-pVTZ and B97D/aug-cc-pVTZ. Substituent effects on the interaction energies were examined by interchanging electron donating and electron withdrawing substituents on the amine compounds. The calculations suggested two different binding modes, hydrogen bonding and acid-base interactions, which arise from the modification of the amine substituents, echoing previous work by our group on modeling protein·CO(2) interactions. Recommendations have been noted for the development of improved amine scrubber complexes.
authors.affiliation: Department of Chemistry and Center for Advanced Scientific Computing and Modeling (CASCaM), University of North Texas, Denton, Texas 76203-5017, USA.
authors.forename: Kameron R
authors.initials: KR
authors.lastname: Jorgensen
authors.forename: Thomas R
authors.initials: TR
authors.lastname: Cundari
authors.forename: Angela K
authors.initials: AK
authors.lastname: Wilson
mesh_terms: D000588:Amines / Q000737:chemistry*; D002245:Carbon Dioxide / Q000737:chemistry*; D006860:Hydrogen Bonding; D011789:Quantum Theory
chemical_list: D000588:Amines; D002245:Carbon Dioxide