ARKIVOC iv, 130-136, (2004)

Theoretical study of cyameluric acid and related compounds

DFT calculations (B3LYP/6-31G*) have been carried out on the seventeen tautomers of cyameluric acid. The C3h trioxo tautomer 258 is the most stable. Some energies and absolute NMR shieldings (GIAO) were calculated for 258 and other tri-s-triazines, including cyamelurine and Pauling mystery molecule.