Calculation of equilibrium self-assembly constant of 2-amidopyrimidine

CHED 948

James P. Barnett,, Nicholas Root, Christopher S. Mello,, Nolan Schmidt, K. Wade Elliott,, and Jeffrey N Woodford, 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.