Konu "DFT" için WoS İndeksli Yayınlar Koleksiyonu listeleme
Toplam kayıt 43, listelenen: 41-43
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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 ...