Document Detail

Interaction Energies of CO(2)•Amine Complexes: Effects of Amine Substituents.
MedLine Citation:
PMID:  23016621     Owner:  NLM     Status:  Publisher    
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 of protein•CO(2) interactions. Recommendations have been noted for the development of improved amine scrubber complexes.
Kameron Renee Jorgensen; Thomas Richard Cundari; Angela K Wilson
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-9-27
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  -     ISSN:  1520-5215     ISO Abbreviation:  J Phys Chem A     Publication Date:  2012 Sep 
Date Detail:
Created Date:  2012-9-28     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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