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KMID : 1059520130570040461
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Journal of the Korean Chemical Society
2013 Volume.57 No. 4 p.461 ~ p.471
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Theoretical Study of the N-(2,5-Methylphenyl)salicylaldimine Schiff Base Ligand: Atomic Charges, Molecular Electrostatic Potential, Nonlinear Optical (NLO) Effects and Thermodynamic Properties
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Zeyrek Tugrul C.
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Abstract
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Optimized geometrical structure, atomic charges, molecular electrostatic potential, nonlinear optical (NLO) effects and thermodynamic properties of the title compound N-(2,5-methylphenyl)salicylaldimine (I) have been investigated by using ab initio quantum chemical computational studies. Calculated results showed that the enol form of (I) is more stable than keto form. The solvent effect was investigated for obtained molecular energies, hardneses and the atomic charge distributions of (I). Natural bond orbital and frontier molecular orbital analysis of the title compound were also performed. The total molecular dipole moment (μ), linear polarizability (α), and first-order hyperpolarizability (β) were calculated by B3LYP method with 6- 31G(d), 6-31+G(d,p), 6-31++G(d,p), 6-311+G(d) and 6-311++G(d,p) basis sets to investigate the NLO properties of the compound (I). The standard thermodynamic functions were obtained for the title compound with the temperature ranging from 200 to 450 K.
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KEYWORD
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Density functional theory, Molecular orbitals, Schiff base, Ab initio calculations, Nonlinear optical effects
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