Upadhyayula, S. and Bao, D. D. and Millare, B. and Sylvia, S. S. and Habib, K. M. M. and Ashraf, K. and Ferreira, A. and Bishop, S. and Bonderer, R. and Baqai, S. and Jing, X. Y. and Penchev, M. and Ozkan, M. and Ozkan, C. S. and Lake, R. K. and Vullev, V. I.. (2011) Permanent Electric Dipole Moments of Carboxyamides in Condensed Media: What Are the Limitations of Theory and Experiment? Journal of Physical Chemistry B, 115 (30). pp. 9473-9490. ISSN 1520-6106Full text not available from this repository.
Electrostatic properties of proteins are crucial for their functionality. Carboxyamides are small polar groups that, as peptide bonds, are principal structural components of proteins that govern their electrostatic properties. We investigated the medium dependence of the molar polarization and of the permanent dipole moments of amides with different state of alkylation. The experimentally measured and theoretically calculated dipole moments manifested a solvent dependence that increased with the increase in the media polarity. We ascribed the observed enhancement of the amide polarization to the reaction fields in the solvated cavities. Chloroform, for example, caused about a 25% increase in the amide dipole moments determined for vacuum, as the experimental and theoretical results demonstrated. Another chlorinated solvent, 1,1,2,2-tetrachloroethane, however, caused an "abnormal" increase in the experimentally measured amide dipoles, which the theoretical approaches we used could not readily quantify. We showed and discussed alternatives for addressing such discrepancies between theory and experiment.
|Collections:||Nanomanufacturing Research Collection > Nanomanufacturing Nanoscale Science and Engineering Centers > Center for Hierarchical Manufacturing|
|Depositing User:||Robert Stevens|
|Date Deposited:||19 Apr 2012 21:11|
|Last Modified:||02 May 2012 17:27|
Actions (login required)