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Urea: Potential Functions, log P , and Free Energy of Hydration

1993; Wiley; Volume: 33; Issue: 3 Linguagem: Inglês

10.1002/ijch.199300039

1869-5868

Erin M. Duffy, Daniel L. Severance, William L. Jorgensen,

Thermodynamic properties of mixtures

Israel Journal of ChemistryVolume 33, Issue 3 p. 323-330 Article Urea: Potential Functions, log P, and Free Energy of Hydration Erin M. Duffy, Erin M. Duffy Department of Chemistry, Yale University, New Haven, CT 06511–8118, USA Erin Duffy: and Daniel Severance are graduate students at Yale.Search for more papers by this authorDaniel L. Severance, Daniel L. Severance Department of Chemistry, Yale University, New Haven, CT 06511–8118, USASearch for more papers by this authorWilliam L. Jorgensen, Corresponding Author William L. Jorgensen Department of Chemistry, Yale University, New Haven, CT 06511–8118, USA William Jorgensen: was born in New York City, and received degrees from Princeton and Harvard (Ph.D., 1975). Since 1990, he has been the Whitehead Professor of Chemistry at Yale. His research group has actively developed and applied theoretical methods for studying organic and biomolecular systems in solution.Department of Chemistry, Yale University, New Haven, CT 06511–8118, USASearch for more papers by this author Erin M. Duffy, Erin M. Duffy Department of Chemistry, Yale University, New Haven, CT 06511–8118, USA Erin Duffy: and Daniel Severance are graduate students at Yale.Search for more papers by this authorDaniel L. Severance, Daniel L. Severance Department of Chemistry, Yale University, New Haven, CT 06511–8118, USASearch for more papers by this authorWilliam L. Jorgensen, Corresponding Author William L. Jorgensen Department of Chemistry, Yale University, New Haven, CT 06511–8118, USA William Jorgensen: was born in New York City, and received degrees from Princeton and Harvard (Ph.D., 1975). Since 1990, he has been the Whitehead Professor of Chemistry at Yale. His research group has actively developed and applied theoretical methods for studying organic and biomolecular systems in solution.Department of Chemistry, Yale University, New Haven, CT 06511–8118, USASearch for more papers by this author First published: 1993 https://doi.org/10.1002/ijch.199300039Citations: 96 AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinkedInRedditWechat Abstract Intermolecular potential functions have been developed for urea. Ab initio 6–31G(d) calculations were performed on urea-water complexes to obtain interaction energies and hydrogen-bond lengths that were used in developing the partial charges for the OPLS model. An important test was made by computing through Monte Carlo simulations the difference in chloroform/water partition coefficients for urea and acetamide, Δ log P. The accord between the computed result from statistical perturbation theory for TIP4P water and OPLS chloroform (2.0 ± 0.1 ) and the experimental value (1.9) is excellent. The computed absolute free energy of hydration of acetamide (-9.5 ± 0.4 kcal/mol) also matches the experimental data at 25 °C (-9.68 kcal/mol). These facts provide confidence in the computed value of −13.6 ± 0.4 kcal/mol for the absolute free energy of hydration of urea, an experimentally unavailable result. The water structure around urea and acetamide was also characterized; the average numbers of solute-water hydrogen bonds are 5 for urea and 3–4 for acetamide. Citing Literature Volume33, Issue3Special Issue: Computational Quantum Chemistry - A Cornerstone of Chemical Research (Part A)1993Pages 323-330 RelatedInformation