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Optical properties of different organic compounds: experimental and theoretical studies
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| Author:
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RAGHAD HATAM, ZAID M. ABBAS, MUSTAFA M. KADHIM, RAWAA A. KADHIM, SAIF I. MUSLIM
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| Abstract:
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This work includes theoretical and experimental study for six compounds to calculate the electrons spectrum and NLO properties. The theoretical study is achieved by applying the Time Depending Density Functional Theory TD-DFT with B3LYP/high basis set 6-311++G (2d,2p), using Gaussian program 09, and the experimental study by UV-Visible spectrophotometer device. Theoretical and experimental results were applicable in spectrum and energy gap values; in addition to convergence, theoretically the energy gap results from ?EHOMO-LUMO and UV-Visible spectrum. The theoretical method is very appropriate for compounds that absorb in the vacuum UV.
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| Keyword:
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TD-DFT, UV-VIS, NLO, Eg
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| EOI:
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-
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| DOI:
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https://doi.org/10.31838/ijpr/2020.12.04.138
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| Download:
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Request For Article
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