Browsing by Author "Sayin, Tuba Alagoz"
Now showing items 1-4 of 4
-
Computational study of some fluoroquinolones: Structural, spectral and docking investigations
Sayin, Koray; Karakas, Duran; Kariper, Sultan Erkan; Sayin, Tuba Alagoz (ELSEVIER SCIENCE BV, 2018)Quantum chemical calculations are performed over norfioxacin, tosufloxacin and levofloxacin. The most stable structures for each molecule are determined by thermodynamic parameters. Then the best level for calculations is ... -
Investigations of structural, spectral, electronic and biological properties of N-heterocyclic carbene Ag(I) and Pd(II) complexes
Sayin, Koray; Kariper, Sultan Erkan; Tastan, Merve; Sayin, Tuba Alagoz; Karakas, Duran (ELSEVIER SCIENCE BV, 2019)Computational analyses of two Ag(I) and two Pd(II) complexes were done. Benchmark analyses were performed to obtain the most appropriate calculation level for studied complexes. HF, B3LYP and M062 x method were selected ... -
Spectroscopic investigation, FMOs and NLO analyses of Zn(II) and Ni(II) phenanthroline complexes: A DFT approach
Sayin, Koray; Karaka, Duran; Karakus, Nihat; Sayin, Tuba Alagoz; Zaim, Zinet; Kariper, Sultan Erkan (PERGAMON-ELSEVIER SCIENCE LTD, 2015)Computational studies were carried out on three Zn(II) and three Ni(II) complexes, namely [NiL1(phen)(2)], [ZnL1(phen)(2)], [NiL2(phen)(2)], [ZnL2(phen)(2)], [NiL3(phen)(2)] and [ZnL3(phen)(2)]. These complexes were ... -
Theoretical spectroscopic study of seven zinc(II) complex with macrocyclic Schiff-base ligand
Sayin, Koray; Kariper, Sultan Erkan; Sayin, Tuba Alagoz; Karakas, Duran (PERGAMON-ELSEVIER SCIENCE LTD, 2014)Seven zinc complexes, which are [ZnL1](2+), [ZnL2](2+), [ZnL3](2+), [ZnL4](2+), [ZnL5](2+), [ZnL6](2+) and [ZnL7](2+), are studied as theoretically. Structural parameters, vibration frequencies, electronic absorption spectra ...