Synthesis, characterization, X-ray structure, optical properties and theoretical calculations of condensed phthalazines

Abstract

Two condensed phthalazine compounds were synthesized and characterized by FT-IR, UV-Vis, NMR spectroscopic studies. Single crystal XRD and molecular orbital calculations. Optimized geometrical structures were computed with RB3LYP method with the 6-31G(p, d) basis set. The geometrical parameters of both compounds obtained from Single Crystal XRD were found to be in accord with the calculated (DFT) values. The electronic contribution $$\chi _{THG}^{ } $$ was measured using the third harmonic generation technique on thin films at 1064 nm for both compounds. Also, the values of dipole moment $$\upmu $$ , the average polarizability $${\bar{\upalpha }}$$ , and the first static hyperpolarizability $$\left( {\beta _0 } \right) $$ were computed. The theoretical and experimental results confirm the NLO behavior of both compounds. SYNOPSIS Two condensed phthalazine compounds were synthesized and characterized by IR, UV-Vis, NMR spectroscopy and Single Crystal XRD. The geometrical parameters of both the compounds obtained from XRD studies are in accordance with the calculated values. Their electronic contributions $$\chi _{THG}^{ } $$ have been measured using the third harmonic generation technique on thin films at 1064 nm.