New luminescent 2-methoxy-6-(4-methoxy-phenyl)-4-p-tolyl-nicotinonitrile: Synthesis, crystal structure, DFT and photophysical studies

• A new D–A type 2-methoxy-6-(4-methoxy-phenyl)-4-p-tolyl-nicotinonitrile (2) compounds was designed and synthesized.
• Its crystal structure analysis confirms the presence of non-conventional intermolecular H-bonds.
• It exhibits positive solvatochromic behaviour with the variation of solvent systems.
• The photophysical studies reveal that the compound is good blue emissive material.
• DFT calculations were performed to obtain optimized geometry and theoretical IR stretching vibrations.

In the current communication, we report the synthesis, spectroscopic, crystal structure, DFT and photophysical studies of a new nicotinonitrile derivative, viz. 2-methoxy-6-(4-methoxy-phenyl)-4-p-tolyl-nicotinonitrile (2) as a potential blue light emitting material. The compound 2 was synthesized in good yield via a simple route. The acquired spectral and elemental analysis data were in consistent with the chemical structure of 2. The single crystal study further confirms its three dimensional structure, molecular shape, and nature of short contacts. Its DFT calculations reveal that compound 2 possesses a non-planar structure and its theoretical IR spectral data are found to be in accordance with experimental values. In addition, its UV–visible and fluorescence spectral measurements prove that the compound exhibits good absorption and fluorescence properties. Also, it shows positive solvatochromic effect when the solvent polarity was varied from non-polar to polar.

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