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Title
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Synthesis, spectral properties, chemical descriptors and light harvesting studies of a new bioactive azo imidazole compound
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Author
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Abstract
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| The quantum chemical calculation of 1-[2-(2-hydroxy-3-methoxy-5-(4-chlorophenylazo) benzaldeneamino)ethyl]-3-methyl-3H-imidazole (CPBI) and 1-[2-(2-hydroxy-3-methoxy-5-(4-fluorophenylazo)benzaldeneamino)ethyl]-3-methyl-3H-imidazole (FPBI) molecules were carried out. The Density Functional Theory (DFT) by the method B3LYP with the basis set of CC-pVDZ were performed. The Fourier Transform Infra Red spectrum and FT-Raman spectrum of the compound is recorded in the region 4000-400 and 4000-50 cm−1 respectively. The theoretical frequencies were scaled down and compared with experimental FT-IR and FT-Raman spectral values and they agree well. The Natural Bond analysis is performed to gauge the Lewis structure of the molecule. The first order hyperpolarizability values were calculated from the Non-Linear Optical (NLO) studies of the title molecule and compared with standard reference value of Urea. The molecular electrostatic potential surface is obtained and used to get the nucleophilic and electrophilic sites. The molecular docking study for title compound was carried out using Autodock Ver. 4.0. Light harvesting studies shows that both compounds are ideal choice for photosensitizers in photo-voltaic cells. |
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Language
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English
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Source (journal)
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Journal of molecular structure. - Amsterdam
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Publication
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Amsterdam
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2020
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ISSN
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0022-2860
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DOI
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10.1016/J.MOLSTRUC.2019.127035
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Volume/pages
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1199
(2020)
, 10 p.
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Article Reference
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UNSP 127035
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ISI
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000492858500100
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Medium
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E-only publicatie
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Full text (Publisher's DOI)
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Full text (publisher's version - intranet only)
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