CHED 964 |
| The hydrogen bond is ubiquitous in chemistry and biochemistry. Its presence is used to explain a host of weak intermolecular interactions from the anonymously high boiling point and low vapor pressure of water to secondary structure in proteins. The amide or peptide functional group is of particular interest because it serves as both a proton donor and acceptor. In our previous studies, NMR T1 spin-lattice relaxation times have been used to study hydrogen bonding and solvation dynamics of the amide compound ε-caprolactam. To assist in the interpretation of these NMR results theoretical, ab-initio calculations on ε-caprolactam will be undertaken. These calculations will assist in the interpretation of the previously mentioned T1 NMR spin-lattice relaxation studies. The electronic structure program, Gaussian 03, will be used to calculate NMR shielding constants, and electric field gradients at the carbonyl functional group of ε-caprolactam. The trends observed in these calculated data will be used to interpret NMR data previously obtained for ε-caprolactam. |
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Undergraduate Research Poster Session: Physical Chemistry
2:00 PM-4:00 PM, Monday, April 7, 2008 Morial Convention Center -- Hall A, Poster
Division of Chemical Education |