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Öğe 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.Öğe Indium triflate and ionic liquid-mediated Friedlander synthesis of 2-acylquinolines(TAYLOR & FRANCIS INC, 2017) Satheeshkumar, Rajendran; Sayin, Koray; Kaminsky, Werner; Prasad, Karnam Jayarampillai RajendraFriedlander 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.Öğe Synthesis of novel 1,10-phenanthroline derivatives and it used as probes for sensitive detection of Zn2+ and Cd2+ metal ions - Spectroscopic and theoretical approach(PERGAMON-ELSEVIER SCIENCE LTD, 2019) Satheeshkumar, Rajendran; Rajamanikandan, Ramar; Ilanchelian, Malaichamy; Sayin, Koray; Prasad, Karnam Jayarampillai RajendraA novel class of unexpected 1,10-phenanthrolinederivatives were synthesized from 2,3-dihydroacridin-4(111)ones with 3-aminonaphthalen-2-carboxylic acid in presence of phosphorus oxychloride at 130 degrees C and simple perceptive emission intensity increasing assay was developed effectively to detect the very low concentrations of Zn2+ and Cd2+ ' ions. Emission intensity of compounds 3(a-c) directly related to the concentrations of Zn2+ and Cd2+ ions was due to metal chelating enhanced fluorescence (CHEF) effect and also its further validated by fluorescence lifetime measurement. Furthermore, the sensing mechanism for compounds 3(a-c) of Zn2+ and Cd2+ were sustained by theoretical calculations. Computational analysis results reveals that compounds 3 (a-c) are more interested in Zn2+ ions than that of Cd2+ ions, while, compound 3c is more interested with Zn2+ and Cd2+ ions than those of the rest of the compounds. In addition, this proposed detection analysis has the direct application for monitoring Zn2+ and Cd2+ concentrations in tap and drinking water samples. (C) 2019 Elsevier B.V. All rights reserved.Öğe 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 Rajendra7-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.Öğe 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 RajendraThe 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]
