Vibrational averaging of chemical shielding for self-assembling molecules

CHED 1053

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
Chemical shielding is an important measured property throughout chemistry. Through computational methods the chemical shielding for a particular nucleus can be predicted. In particular, molecules that self-assemble via hydrogen bonding are commonly studied using NMR for determination of binding constants. Using density functional theory, we have calculated chemical shielding values for the atoms in 2-acetamidopyrimidine, a model compound for studying hydrogen bond directed self-assembly. Furthermore, a vibrational averaging procedure based on statistical thermodynamics was employed to correct the calculated chemical shielding values for the effect of finite temperature and anharmonic vibrations.