Résumé:
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.
