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• W3195812122 endingPage "131318" @default.
• W3195812122 startingPage "131318" @default.
• W3195812122 abstract "The title compounds of (I) and (II) have been synthesized and characterized by FT-IR and NMR spectroscopic techniques. Solid state crystal structures have been determined by X-ray diffraction technique. The Hirshfeld and 2D fingerprint analyses are used to investigate the intermolecular interactions in the crystal structure. The molecular geometries have also been optimized by using density functional theory (DFT/B3LYP) methods with the 6–31+G(d,p) basis set and geometric parameters have been compared with the experimental datas. Additionally, molecular electrostatic potential (MEP), chemical activity parameters, non-linear optical (NLO) properties, ECT analysis of the title compounds have been investigated." @default.
• W3195812122 created "2021-08-30" @default.
• W3195812122 creator A5010749231 @default.
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• W3195812122 date "2022-01-01" @default.
• W3195812122 modified "2023-09-30" @default.
• W3195812122 title "X-ray, DFT (Chemical activity, Charge transfer and Non-linear optical properties) and Spectroscopic Studies on 2-amino-4-(4-bromophenyl)-5,6[H]quinoline-3-carbonitrile (I) and 2-amino-4-(2-bromophenyl)-5,6[H]quinoline-3-carbonitrile (II)" @default.
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• W3195812122 doi "https://doi.org/10.1016/j.molstruc.2021.131318" @default.
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