Experimental and Theoretical Investigations on a Hydrous Organic salt of 2,4,6-triaminopyrimidine-1,3-diium L-tartrate monohydrate (TTM)

Abstract A hydrous organic salt of 2,4,6-triaminopyrimidine-1,3-diium L-tartrate monohydrate (TTM) has been synthesized. The structural investigations revealed the acentric crystalline packing (monoclinic system with P21 space group) of TTM crystal. The carboxylate (O5__C8__O6) group of L-tartrate anion linked to the nitrogen atoms (N3 and N4) of cation via a pair of N__H…O hydrogen bonds (N(3)__H(4)…O(6) (-x,+y-1/2,-z+1) and N(4)__H(5)…O(5) (-x,+y-1/2,-z+1)) and formed a R 2 2 ( 8 ) ring motif. Hirshfeld surface and finger print analysis were carried out to investigate the contribution of N__H…O and O__H…O and C__H…O intermolecular interactions to the structural stabilization of TTM crystal. FTIR and FT-Raman vibrational studies were effectively performed to investigate the vibrational modes of various functional groups in TTM crystal. Second order NLO property of title crystal was confirmed by modified Kurtz-Perry second harmonic generation technique. The relationship between the molecular structure and properties were investigated for TTM molecule by systematic quantum chemical calculations using density functional theory (DFT).