Computational study on the heats of formation of phenylpyrazines

CHED 969

Michelle Ann Thornhill and Michael R. Salazar, msalazar@uu.edu. Department of Chemistry, Union University, 1050 Union University Drive, Jackson, TN 38305
Heats of formation of pyrazine, phenylpyrazine, diphenylpyrazine, triphenylpyrazine, and tetraphenylpyrazine were calculated employing the ab initio GAMESS program with a large basis set. The ground state structure and vibrational frequencies were computed for all the various phenylpyrazines. The computed heats of formation showed increasingly larger negative values as phenyl rings were added. Comparison with experimental values will be given.