Articles written in Journal of Chemical Sciences
Volume 129 Issue 6 June 2017 pp 721-731 Regular Aricle
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 χ₃THG was measured using the third harmonic generation technique on thin films at 1064 nm for both compounds. Also, the values of dipole moment μ, the average polarizability ¯α, and the first static hyperpolarizability (β0) were computed. The theoretical and experimental results confirm the NLO behavior of both compounds.
Volume 134, 2022
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