Hirshfeld surface analysis, topological features and nonlinear optical properties of phthalonitrile derivative: low temperature experimental charge density and quantum chemistry studies

Abstract

The Hansen-Coppens multipolar formalism was used to investigate the experimental electron density (ED) distribution of phthalonitrile derivative from single crystal X-ray data. The crystal displays C–H⋅⋅⋅O and O–H⋅⋅⋅N intra- and intermolecular interactions. The ED topological investigation of the explored molecule was carried out, from that the electron density 𝜌𝑏𝑐𝑝(𝑟) and its Laplacian ∇2𝜌𝑏𝑐𝑝(𝑟) at the bond critical points (b.c.p.) have been calculated. The molecular dipole moment and the electrostatic potential were calculated and compared with those obtained using theoretical calculations. The NLO behavior of the title compound was examined by computing the molecular polarizabilities α and β.