A new ligand N-(3-fluorophenyl)naphthaldimine (C17H 12NOF) has been synthesized. The physical properties and structure of this ligand have been characterized by X-ray diffraction analysis, elemental analysis, FT-IR, 1H-NMR and UV-visible spectroscopies. It is found that the title compound has solvatochromic behavior in the UV and visible regions, implying non-zero microscopic first hyperpolarizability. The electric dipole moment (μ) and the first hyperpolarizability (β) values of the investigated molecule have been computed using ab initio quantum mechanical calculations (finite field second-order Møller Plesset perturbation theory). The calculation results also reveal that the synthesized molecule might have microscopic nonlinear optical (NLO) behavior with non-zero values. © 2004 Elsevier B.V. All rights reserved.