Synthesis, crystal structure and electronic applications of monocarboxylic acid substituted phthalonitrile derivatives combined with DFT studies

•Monocarboxylic acid substituted phthalonitrile derivatives (PN1 and PN2) have been synthesized and spectroscopically characterized.•DFT studies have provided insights into the experimental parameters as well as the reactivities of these structures.•Structural confirmations of PN1 and PN2 by single crystal X-Ray are compatible with DFT results.•These materials have been identified as promising candidates in industrial applications such as nonlinear optics and electronics.