Calculation of equilibrium self-assembly constant of 2-amidopyrimidine

CHED 948

James P. Barnett, barnetjp@eou.edu, Nicholas Root, Christopher S. Mello, melloc@eou.edu, Nolan Schmidt, K. Wade Elliott, elliotkw@eou.edu, and Jeffrey N Woodford, jeff.woodford@eou.edu. Department of Chemistry and Biochemistry, Eastern Oregon University, One University Blvd., La Grande, OR 97850-2899
Hydrogen bonding is a fundamental interaction in nature. Many molecules use hydrogen bonding to self-assemble. In this study, we have calculated the binding constant for self-assembly of 2-amidopyrimidine, an analogue of a DNA pyrimidine base. Using the B3LYP/aug-cc-pVDZ method as implemented in the GAMESS software package, the equilibrium structures of the most common tautomers of 2-amidopyrimidine were calculated, along with each dimer that may be formed via hydrogen bonding. Statistical thermodynamics was then employed to calculate an average binding constant for comparison with experiment.
 

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

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008