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A novel hydrogen bonded single crystal of 7-azaindolinium-3,5-dinitrobenzoate (7AIDNB) has been grown, and the structure of the crystal was determined by single-crystal XRD analysis. The results show that the grown crystal belongs to a triclinic crystal system with centrosymmetric space group  P -1 and the unit cell parameters:  a  = 6.998(9) Å,  b  = 8.498(12) Å,  c  = 13.103(17) Å,  V  = 710.78(17) Å 3 ,  Z  = 2. The presence of expected discrete functional groups in 7AIDNB has been identified by an FT-IR spectroscopic study. The thermal stability and decomposition of the title crystal have been studied by TG-DTA analysis. The optical property of the grown crystal has been analyzed by UV-Vis-NIR spectroscopy analysis. The DFT with 6-311++G( d ,  p ) basis set has been used to examine optimization of molecular geometry, Mulliken charge, and HOMO-LUMO. As the frequency of the grown crystal increases, the dielectric loss and dielectric constant decrease. The third-order NLO parameters of 7AIDNB have been examined by a  Z -scan technique.

Synthesis, physicochemical and quantum chemical studies of 7-azaindolinium-3,5-dinitrobenzoate single crystal for nonlinear optical applications