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2017 | 74 | 121-140
Article title

Computational characterization of (E)-N-(3-bromo-4-fluorobenzylidene)-4-nitrobenzenamine compound

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Abstracts
EN
Schiff bases are aldehyde- or ketone-like compounds in which the carbonyl group is replaced by an imine or azomethine group. In this work, (E)-N-(3-bromo-4-fluorobenzylidene)-4-nitrobenzenamine have been synthesized and characterized by IR, 1H and 13C NMR spectral studies. Density functional theory (DFT) has been used to optimize geometrical parameters, atomic charges, vibrational wavenumbers and intensity of vibrational bands. The molecular properties HOMO-LUMO, NBO were calculated using B3LYP/6-311G (d, p) basis set. The polarizability and first order hyperpolariza-bility of the title Compound was calculated and interpreted.
Year
Volume
74
Pages
121-140
Physical description
References
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article
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YADDA identifier
bwmeta1.element.psjd-c4118684-031e-4fef-85c8-1a370a2049dc
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