Browsing Kimya Bölümü Makale Koleksiyonu by Author "0000-0002-6770-3726"
Now showing items 1-3 of 3
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Computational investigation of molecular structures, spectroscopic properties and antitumor-antibacterial activities of some Schiff bases
Kaya, Serpil; Erkan, Sultan; Karakaş, Duran (ELSEVIER, 2021)Molecular structures, spectroscopic properties (IR, 1 H NMR and 13C NMR, UV-VIS), molecular electrostatic poten tial maps and some molecular properties (ionization energy, electron affinity, energy gap, hardness, electroneg ... -
Computational structure characterization, nonlinear optical properties and antitumor activities of Nickel(II) complexes containing alkoxy-derived dicyandiamide ligands
Alagöz Sayın, Tuba; Karakaş, Duran (NISCAIR, 2021)[Ni(dcda-O-Me)2] 2+ (1), [Ni(dcda-O-Et)2] 2+ (2), [Ni(dcda-O-nPr)2] 2+ (3), and [Ni(dcda-O-nBu)2] 2+ (4) complexes (dcda-O-R is dicyandiamide ligands with alkoxy-derived) have been optimized in the gas phase at ... -
Investigations substituent effect on structural, spectral and optical properties of phenylboronic acids
Karakaş, Duran; Sayın, Koray; Çöpcü, Burcu (ELSEVIER, 2021)Ortho- and para-substituent arylboronic acid are investigated. Geometric structure and structural proper ties of these compounds are done. IR and NMR spectrum are calculated for the spectral characterizations. Contour ...