Salicylic acid-nicotinamide was used as a prediction model in the hydrogen bond interactions dominating a cocrystal structure. The combined conformation of the two molecules was analyzed at the B3LYP-D3BJ and WB97M-D3BJ theoretical level. The …
Carboxylic acid–pyridine heterosynthon (CPHS) is one of the most common synthons found in cocrystal packing. Phenylacetic acid (PYC)–nicotinamide (NIC) (PYCNIC) cocrystals were used as a computational model to assess the most important factor in the …