DFT calculations on intramolecular hydrogen bond energies

CHED 1391

K. Wade Elliott, elliotkw@eou.edu1, Douglas W. Brown2, Matthew Lewis3, Ryan Hansen1, Wesley Richards1, and Jeffrey N Woodford, jeff.woodford@eou.edu1. (1) Department of Chemistry and Biochemistry, Eastern Oregon University, One University Blvd, La Grande, OR 97850, (2) Department of Computer Science and Multimedia Studies, Eastern Oregon University, One University Blvd, La Grande, OR 97850, (3) Department of Mathematics, Eastern Oregon University, One University Blvd, La Grande, OR 97850
Hydrogen bonding is an important structural feature in many chemical and biological systems. We have undertaken a theoretical study to determine intramolecular hydrogen bonding energies in several organic compounds known to contain strong O-H…O hydrogen bonds. Using constrained optimization to vary the O…O distance, we have used a method based on the Morse potential curve to determine an improved estimate of the intramolecular hydrogen bonding energy. Our results are compared with traditional methods of calculating the intramolecular hydrogen bonding energy, including use of isodesmic reactions and a cis/trans rotational method.
 

Undergraduate Research Poster Session: Physical Chemistry
2:00 PM-4:00 PM, Monday, March 26, 2007 Hyatt Regency Chicago -- Riverside Center, Poster

Division of Chemical Education

The 233rd ACS National Meeting, Chicago, IL, March 25-29, 2007