Density functional theory study of dipicolinic acid isomers and crystalline polytypes

► We study 6 isomers of dipicolinic acid (DPA) within density functional theory, 3 of which are novel. Structure, energetics, vibrational spectra, and isomerization reactions are predicted. Five novel DPA dimers formed by inter-monomer hydrogen bonds are predicted. Three crystalline DPA polytypes are predicted to be stable. The electronic band structure of the three crystalline polytypes identifies them as insulators.