Abstract
We describe the syntheses, characterization and theoretical investigation of two new monoazo Schiff-base ligands 5-[(4-methylphenyl)azo]-N-(2′-hydroxyphenyl)salicylaldimine (SB1) and 5-[(4-nitrophenyl)azo]-N-(2′-hydroxyphenyl)salicylaldimine (SB2). AM1 semiempirical calculations were used to study the structures, electronic properties and second-order nonlinearity of these compounds. Theoretical calculations are useful for describing the relationship between the electronic structure of molecular systems and their nonlinear optical (NLO) response. Second-order NLO calculations and comparison of the NLO properties of these ligands with others reveal that the presence of an NO2 group enhances the second-order NLO properties of the ligands.
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