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Abstract

A potential non-linear optical (NLO) material N-(4-chlorobenzylidene)- 4-methoxyaniline (CBMA) was synthesized by the condensation reaction between p-chlorobenzaldehyde and p-methoxyaniline. The CBMA crystal was grown by slow evaporation method for the period of 30 days. The optimized geometry and structural features of the title compound CBMA were thoroughly described with the FT-Raman and FT-IR spectra calculated by the HF/DFT/B3LYP methods using 6-311G(d,p) as basis set. The theoretical, experimental FT-IR and FT-Raman spectra were compared. A natural bond orbital (NBO) study was carried out to analyze the effects of intramolecular charge transfer. The effects of frontier orbitals, HOMO and LUMO, transition of electron density transfer were discussed. The first order hyper polarizability (β0) and related properties (β, α0 and μ) of CBMA were calculated. Molecular electrostatic potential was studied using theoretical calculations. The thermodynamic properties (heat capacity, entropy and enthalpy) at different temperatures were also calculated.

Keywords

N-(4-Chlorobenzylidene)-4-methoxyaniline HF DFT/B3LYP Molecular electrostatic potential Hyperpolarizability

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Louis, G., & Haja Hameed, A. (2017). Synthesis, Structural, Spectral, Natural Bond Orbital, Thermodynamic Properties and First Order Hyperpolarizability Analysis of N-(4-Chlorobenzylidene)-4-methoxyaniline. Asian Journal of Organic & Medicinal Chemistry, 2(4), 169–181. https://doi.org/10.14233/ajomc.2017.AJOMC-P88
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