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Some Quantum Chemical Study about the Second-Order Non-linearity of Two Imino Chromophores Containing Salen Group

Author(s): Iran Sheikhshoaie | Samira Saeid-Nia | Niaz Monadi | Hojatollah Khabazzadeh

Journal: Journal of Applied Sciences
ISSN 1812-5654

Volume: 7;
Issue: 1;
Start page: 145;
Date: 2007;
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Keywords: Nonlinear optical property | AM1 | Schiff base | Smi-empirical method

Two new trident imine compounds 4-nitrophenylazo- N-(2-hydroxy propylamine) saliciliden [L1] and phenylazo- N-(2-hydroxy propylamine) saliciliden [L2] have been synthesized and characterized by some spectroscopy techniques. The electrical dipole moment (μ) and the first hyperpolarizabilty (β) and amount of charge density on all coordination atoms, HOMO energy and LUMO energy of L1 and L2 compounds were calculated by using AM1 Smi-empirical method. The calculation results reveal this π-conjugated systems have a good NLO property in second harmonic generation technique (SHG). The calculated β (NLO property) for L1 compound is 134.55 times of that Urea.

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