Doi: 10.1021/cg0701527

Cocrystals of 3,5-Dimethyl-1H-pyrazole and Salicylic Acid: Controlled Formation of Trimers via O-H···N Hydrogen Bonds

Solid-state reactions of 3,5-dimethyl-1H-pyrazole (dmpz) and salicylic acid (sa) in different stoichiometries afford two different trimers whose structures have been determined by X-ray diffraction and analyzed by ¹³C and ¹⁵N solid-state nuclear magnetic resonance spectroscopy. GIAO absolute shieldings at the B3LYP/6-311++G** level have been calculated and compared with the experimental chemical shifts. Hydrogen-bond interactions between dmpz and saprovide sufficient driving force to direct molecular recognition and crystal packing.