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INTERNATIONAL JOURNAL OF PHARMACEUTICAL RESEARCH

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IJPR included in UGC-Approved List of Journals - Ref. No. is SL. No. 4812 & J. No. 63703

Published by : Advanced Scientific Research
ISSN
0975-2366
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IJPR 9[3] July - September 2017 Special Issue

July - September 9[3] 2017

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Optical properties of different organic compounds: experimental and theoretical studies

Author: RAGHAD HATAM, ZAID M. ABBAS, MUSTAFA M. KADHIM, RAWAA A. KADHIM, SAIF I. MUSLIM
Abstract: 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.
Keyword: TD-DFT, UV-VIS, NLO, Eg
DOI: https://doi.org/10.31838/ijpr/2020.12.04.138
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0.12
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