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    Enhanced Method for the Synthesis and Comprehensive Characterization of 1-(4-Phenylquinolin-2-yl)propan-1-one
    (Amer Chemical Soc, 2023) Rajendran, Satheeshkumar; Montecinos, Rodrigo; Cisterna, Jonathan; Prabha, Kolandaivel; Prasad, Karnam Jayarampillai Rajendra; Palakurthi, Sushesh Srivatsa; Aljabali, Alaa A. A.
    We present an enhanced method for synthesizing a novel compound, 1-(4-phenylquinolin-2-yl)propan-1-one (3), through the solvent-free Friedl & auml;nder quinoline synthesis using poly(phosphoric acid) as an assisting agent. The crystal structure of compound 3 is analyzed using FT-IR, and the chemical shifts of its H-1- and C-13 NMR spectra are measured and calculated using B3LYP/6-311G(d,p), CAM-B3LYP/6-311G(d,p), and M06-2X/6-311G(d,p) basis sets in the gas phase. Additionally, the optimized geometry of quinoline 3 is compared with experimental X-ray diffraction values. Through density functional theory calculations, we explore various aspects of the compound's properties, including noncovalent interactions, Hirshfeld surface analysis, nonlinear optical properties, thermodynamic properties, molecular electrostatic potential, and frontier molecular orbitals. These investigations reveal chemically active sites within this quinoline derivative that contribute to its chemical reactivity.
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    Synthesis, crystal structure, Hirshfeld surface analyses, and DFT studies of ( S )-2-(3,5-di- tert- butyl-4-hydroxyphenyl)-3,3-diethoxy-1-phenylpropan-1-one
    (Elsevier, 2024) Khalilov, Ali N.; Cisterna, Jonathan; Cardenas, Alejandro; Tuzun, Burak; Erkan, Sultan; V. Gurbanov, Atash; Brito, Ivan
    An important finding is that the ketalization of 2-bromo-3-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-phenylprop-2en-1-one in the presence of amine has been presented. The structure of obtained 2-(3,5-di-tert-butyl-4hydroxyphenyl)-3,3-diethoxy-1-phenylpropan-1-one is fully characterized by IR, MS, 1 H, 13 C NMR spectrometry, as well as X-ray diffractometry. Experimental spectrum values of the molecule were compared with experimental data. Optimized structures of the molecule were obtained on the B3LYP, HF, M062X methods and 6 - 31 ++ G (d,p) basis set. Additionally, Hirshfeld surface analyses was performed in order to obtain information about the interactions in the crystal packing.