Density functional theoretical study on the pKa values of bipyridines

COMP 228

Sungu Hwang, sungu@pusan.ac.kr, Department of Nanomedical Engineering, Pusan National University, College of Nanoscience and nanotechnology, Miryang, 627-706, South Korea, Sang Woo Joo, sjoo@ssu.ac.kr, Department of Chemistry, Soongsil University, Seoul, 156-743, South Korea, and Yun Hee Jang, yhjang@gist.ac.kr, Department of Materials Science and Engineering, Gwangju Institute of Science and Technology, Gwangju, 500-712, South Korea.
Polypyridines and their derivatives have widely been used as ligands for transition metal complexes. One of the properties that defines the characteristics of a ligand is its acid dissociation constant (or pKa). This value can be regarded as a solution phase property that is essential for novel photosensitizer designs and for other applications. The pKa values of bipyridines in aqueous solution were calculated using a density functional theoretical method in combination with the Poisson-Boltzmann continuum solvation model. Calculated pKa values correlates well with experimental results.
 

Poster Session
6:00 PM-8:00 PM, Tuesday, August 18, 2009 Walter E. Washington Convention Center -- Ballroom A, Poster

Division of Computers in Chemistry

The 238th ACS National Meeting, Washington, DC, August 16-20, 2009