Konu "DFT" için listeleme
Toplam kayıt 45, listelenen: 41-45
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Synthesis, spectroscopic investigation and biological activities of copper(II) complex of 2-(2,4-difluorophenyl)pyridine: A combined theoretical and experimental study
(ELSEVIER SCIENCE BV, 2019)This paper reports the synthesis, crystal structure determination and spectroscopic characterization of a new copper (II) complex, [CuCl2(dfpy)(2)] [dfpy: 2-(2,4-difluorophenyl)pyridine]. The Cu(II) complex crystallizes ... -
Synthesis, structure characterization and antimicrobial evaluation of 4-(substituted phenylazo)-3,5-diacetamido-1H-pyrazoles
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)The present article deals with the synthesis, spectral characterization and antimicrobial activity of phenylazo dyes. All of the synthesized phenylazo dyes were characterized using ATR-FTIR, FT-Raman, H-1 NMR, C-13 NMR, ... -
Theoretical investigations on the structural, spectroscopic, electronic and thermodynamic properties of (3-Oxo-3H-benzo[f]chromen-1yl)methyl N,N-dimethylcarbamodithioate-1ex
(DE GRUYTER POLAND SP ZOO, 2017)Hartree-Fock and Density Functional Theory (B3LYP, B3PW91) calculations for the ground state of (3-Oxo-3H-benzo[f]chromen-1-yl) methyl N,N-dimethylcarbamodithioate have been presented and the calculated structural parameters ... -
Thio/carbohydrazone derivatives from iso(thio)/cyanates: preparation, structure elucidation, DFT studies, antimicrobial activity and DNA interactions
(Springer, 2023)New thio/carbohydrazone derivatives (1-10) have been synthesized from various iso(thio)/cyanates. The chemical structures of synthesized compounds were elucidated with UV-Vis, IR, H-1 NMR, C-13 NMR spectroscopic methods, ... -
Two new chelidamate complexes with the 4-methoxypyridine: A combined theoretical and experimental study
(PERGAMON-ELSEVIER SCIENCE LTD, 2015)Two new mixed chelidamate complexes, [M(chel)(mhpOCH(3))center dot 2H(2)O]center dot 2H(2)O [M = Ni(II) (1); Co(II) (2); chel: chelidamate or 4-hydroxypyridine-2,6-dicarboxylate; mhp: 4-methoxypyridine], were prepared and ...