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Experimental and Theoretical Enthalpies of Formation of Glycine-Based Sulfate/Bisulfate Amino Acid Ionic Liquids.
MedLine Citation:
PMID:  22148242     Owner:  NLM     Status:  Publisher    
The experimental and theoretical enthalpies of formation of several structural-similar glycine-based sulfate/bisulfate amino acid ionic liquids including glycine sulfate (Gly2SO4, 1), glycine bisulfate (GlyHSO4, 2), N,N-dimethylglycine sulfate ([DMGly]2SO4, 3), N,N-dimethylglycine bisulfate ([DMGly]HSO4, 4), N,N-dimethylglycine methyl ester sulfate ([DMGlyC1]2SO4, 5), N,N-dimethylglycine methyl ester bisulfate ([DMGlyC1]HSO4, 6), N,N,N-trimethylglycine methyl ester sulfate ([TMGlyC1]2SO4, 7), and N,N,N-trimethylglycine methyl ester bisulfate ([TMGlyC1]HSO4, 8) were studied. Their experimental enthalpies of formation were obtained from the corresponding energies of combustion determined by bomb calorimetry method. The enthalpies of formation of these amino acid ionic liquids are in the range from -1406 kJ mol-1 to -1128 kJ mol-1. Systematic theoretical study on these amino acid ionic liquids were performed by quantum chemistry calculation using the Gaussian03 (Revision E.01) suite of programs. The geometric optimization and the frequency analyses are carried out using B3LYP functional analyses with the 6-31+G** basis set. Their calculated enthalpies of formation were derived from the single point energies carried out with the HF/6-31+G**, B3LYP/6-31+G**, B3LYP/6-311++G** and MP2/6-311++G** level of theory, respectively. The relevance of experimental and calculated enthalpies of formation was studied. The calculated enthalpies of formation are in good agreement with their experimental data in less 3% error.
Jingfang Zhu; Ling He; Lei Zhang; Ming Huang; Guo-Hong Tao
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2011-12-12
Journal Detail:
Title:  The journal of physical chemistry. B     Volume:  -     ISSN:  1520-5207     ISO Abbreviation:  -     Publication Date:  2011 Dec 
Date Detail:
Created Date:  2011-12-13     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101157530     Medline TA:  J Phys Chem B     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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