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Investigation of the relationship between the substituent and nonlinear optical properties in 2-(Phenyl ((4-vinylphenyl)amino) methyl)phenol derivative compounds by DFT method

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Ulaş, Yeliz

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Chem Soc Pakistan

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In this study, NLO properties and substituent relationship of the recently synthesized three alkylaminophenol compounds, which have electron-donating and electron-withdrawing groups were investigated. The polarizability (<alpha>), the anisotropy of the polarizability (<Delta alpha>), groundstate dipole moment (mu) and the first-order hyperpolarizability (beta) were studied. HF method and DFT/B3LYP, WB97XD methods with 6-311++ G(d,p) set were used for calculations. p-Nitroaniline was selected as a reference compound. Also, E-HOMO (the highest occupied molecular orbital energy), ELUMO(the lowest unoccupied molecular orbital energy), HOMO- LUMO energy gap (Delta E), molecular surface and FMOs analysis were studied.

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Acid-mannich reactions, Ft-raman, Molecular-structure, Nlo analysis, Homo-lumo, Nbo, Uv, Hyperpolarizability, Alkylaminophenols, Stability, Nlo, Dft, Alkylaminophenol, Science & technology, Physical sciences, Chemistry, multidisciplinary, Chemistry

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