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- W4385702931 abstract "AbstractA new Schiff base ligand of 6,6′-(1Z,1′Z)-(butane-1,4-diylbis(azanylyidene))bis (phenylmethanylylidene))bis(3-octyloxy) phenol) was synthesized and characterized using XRD and different spectroscopic analyses (FTIR, 1H NMR, 13C NMR, and UV–Vis.) DFT/B3LYP/6-31G(d,p) level of theory was applied successfully to the present compound. Theoretically calculated parameters of the synthesized compound were compared with the experimentally obtained results. The optimized structure has been investigated using the same level of theory for various studies, including frontier molecular orbital analysis, molecular electrostatic potential, chemical reactivity indexes, natural bond orbital analysis, electrostatic potential, and the electrophilicity-based charge transfer with DNA bases.Keywords: DFT calculationsNBOSchiff basespectra and structureXRD Additional informationFundingComputing resources used in this work were provided by the National Center for High Performance Computing (UHeM) under grant number 1010722021. This work was supported by Ondokuz Mayıs University Scientific Research Coordination Unit. (Project Number PYO.FEN.1908.22.006)" @default.
- W4385702931 created "2023-08-10" @default.
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- W4385702931 date "2023-08-08" @default.
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- W4385702931 title "Synthesis and characterization of tetradentate benzophenone derivative Schiff base and properties in different lyotropic media" @default.
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- W4385702931 doi "https://doi.org/10.1080/15421406.2023.2243431" @default.
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