Yazar "Kaminsky, Werner" seçeneğine göre listele

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    Indium triflate and ionic liquid-mediated Friedlander synthesis of 2-acylquinolines
    (TAYLOR & FRANCIS INC, 2017) Satheeshkumar, Rajendran; Sayin, Koray; Kaminsky, Werner; Prasad, Karnam Jayarampillai Rajendra
    Friedlander synthesis of 2-acylquinolines from the reaction of symmetrical and unsymmetrical 1,2-diketones with 2-aminoarylketones in the presence of indium triflate (In(OTf)(3)) and ionic liquid gives quantitative yields. Once the reaction was completed, the catalysts can be recovered and subsequently run for next cycles. Results obtained from theoretical studies have been more strengthened by FT-IR, FT-NMR chemical shifts, and structural parameters which were attained with B3LYP/6-31G(d,p) level of theory and the related results were demonstrated with the experimental interpretations.
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    Spectroscopic (FT-IR, NMR, single crystal XRD) and DFT studies including FMO, Mulliken charges, and Hirshfeld surface analysis, molecular docking and ADME analyses of 2-amino-4?-fluorobenzophenone (FAB)
    (Elsevier B.V., 2022) Satheeshkumar, Rajendran; Prabha, Kolandaivel; Vennila, Kailasam Natesan; Sayin, Koray; Güney, Elif; Kaminsky, Werner; Acevedo, Roberto
    In this work, synthesis, and crystal structure of molecule 2-amino-4?-fluorobenzophenone (FAB) is confirmed by using FT-IR, FT-Raman, 1H and 13C NMR chemical shifts, compared with calculated parameters using B3LYP/ 6-311+G(d) basis sets in water were found in good agreement. The optimized geometry of the molecule (FAB) was compared to the experimental XRD values. DFT calculations of the molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), Hirshfeld surface analysis, Mulliken charges recognize the chemically active sites of this molecule responsible for its chemical reactivity. In silico molecular docking analyses of molecule (FAB) have been done with vascular endothelial growth factor receptor 2 (VEGFR2) kinase inhibitors. Further, the bioavailability of molecule (FAB) was investigated by ADME and p450 analyses. © 2022 Elsevier B.V.
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    Synthesis, spectral analysis and quantum chemical studies on molecular geometry, chemical reactivity of 7-chloro-9-(2 '-chlo rophenyl)-2,3-dihydroacridin-4(1H)-one and 7-chloro-9-(2 '-fluo rophenyl)-2,3-dihydroacridin-4(1H)-one
    (ELSEVIER SCIENCE BV, 2017) Satheeshkumar, Rajendran; Sayin, Koray; Kaminsky, Werner; Prasad, Karnam Jayarampillai Rajendra
    7-Chloro-9-(2'-chlorophenyl)-2,3-dihydroacridin-4(1H)-one (3a) and 7-chloro-9-(2'-fluorophenyl)-2,3dihydroacridin-4-(1H)-one (3b) were synthesized from 2-amino-2',5-dichlorobenzophenone (1a) and 2-amino-5-chloro-2'-fluorobenzophenone (1b) respectively with 1,2-cyclohexanedione (2) in the presence of 1-butyl-3-methylimidazolium tetrafluoroborate and InCl3 condition. The synthesized compounds have been recorded of FT-IR, NMR spectra and the structure was further confirmed by using single crystal X-ray diffraction. The synthesized compounds have been further checked the photo physical properties like UV, emission and fluorescent quantum yields were calculated. FT-NMR spectra and H-1 and C-13 NMR chemical shifts have been measured and computational calculations of compounds 3 are done by using B3LYP method with 6-311G basis set in gas phase. Similarly calculated vibrational frequencies were found in good agreement with experimental findings. The optimized geometry of molecules 3 was compared with experimental XRD values. DFT calculations of the molecular electrostatic potential (MEP) and HOMO - LUMO frontier orbitals identified chemically active sites of compounds 3 responsible for its chemical reactivity. (C) 2016 Elsevier B.V. All rights reserved.
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    Synthesis, spectroscopic, in vitro cytotoxicity and crystal structures of novel fluorinated dispiroheterocycles: DFT approach
    (SPRINGER WIEN, 2018) Satheeshkumar, Rajendran; Sayin, Koray; Kaminsky, Werner; Prasad, Karnam Jayarampillai Rajendra
    The reaction of azomethine ylide generated in situ from ninhydrin and sarcosine/thiaproline with fluorinated cyclopent[b]indole dipolarophiles in refluxing dioxane and methanol afforded a novel class of fluorinated cyclopent[b]indole dispiroheterocycles via 1,3-dipolar cycloaddition. The crystal structures of 4'-[4-(trifluoromethyl)phenyl]-1',5-dimethyl-2,3-dihydrodispiro[cyclopent[b]-indol-2,3'-pyrrolidine-2',2aEuro(3)-indene]-1,1aEuro(3),3aEuro(3)-trione and 4'-(4-fluorophenyl)-5-methyl-2,3-dihydrodispiro[cyclopent[b]indol-2,3'-pyrrolizidine-2',2aEuro(3)-indene]-1,1aEuro(3),3aEuro(3)-trione are reported. New compounds are investigated theoretically via DFT calculations utilizing M062X hybrid function with 6-311++G(d,p) basis sets in vacuum. Results from in vitro cytotoxicity screening are compared with those of standard drugs. [GRAPHICS]