Synthesis, characterization, thermal, optical, crystal structure and Hirshfeld surface analysis of 2-((Pyridin-4-yl)methyl)isoindoline-1,3-dione

The title compound 2-((Pyridin-4-yl)methyl)isoindoline-1,3-dione was synthesized and characterized by NMR, DSC, DTA, TGA, UV-vis-NIR spectroscopic techniques and finally the structure was confirmed by the single crystal X-ray diffraction method. The compound crystallizes in the triclinic crystal system with the space group P-1. The structure exhibits both inter and intra-molecular hydrogen bonds of the type C-H…O which stabilize the molecular and crystal structure of the title compound. Further, the Hirshfeld surface analysis for visually analyzing intermolecular interactions in crystal structures employing molecular surface contours and 2D fingerprint plots have been used to examine percentage contribution from an each individual intermolecular interactions to the surface. The H-H (37.5%), O-H (19.5%) and C-H (17.8%) interactions are the major contributors to the Hirshfeld surface. The molecular structure also involves C-O…Cg and Cg-Cg interactions. The title compound has a good transparency in UV, visible and NIR region which makes it suitable for NLO applications.

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