Crystal engineering of novel materials for nonlinear optics (NLO) based on 2-aminopyrimidine yielded two molecular cocrystals with boric acid-trigonal (P3(2)21 space group) 2-aminopyrimidine-boric acid (3/2) and monoclinic (C2/c space group) 2-aminopyrimidine-boric acid (1/2). In addition to crystal structure determination by single crystal X-ray diffraction, the cocrystals were characterized by powder X-ray diffraction and vibrational spectroscopy (FTIR and FT Raman).
Large single crystals of the non-centrosymmetric cocrystal 2-aminopyrimidine-boric acid (3/2) were grown to study the optical properties and determine the second harmonic generation (SHG) efficiency (using 800 nm fundamental laser line) of powder samples.