Browsing Fizik / Physics by Author "S. Bahceli"

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A heterocyclic compound 5-acetyl-2,4-dimethylthiazole, spectroscopic, natural bond orbital, nonlinear optical and molecular docking studies

Avcı, Davut; B. Dede; S. Bahceli; D. Varkal (SOC MEXICANA FISICA, 2019)

In this work, the 5-acetyl-2,4-dimethylthiazole (C7H9NSO) molecule was studied by using the experimental UV-vis (in three different solvents) and FT-IR spectral results, and theoretically using DFT calculation method. The ...
Comparative study of DFT/B3LYP, B3PW91, and HSEH1PBE methods applied to molecular structures and spectroscopic and electronic properties of flufenpyr and amipizone

Avcı, Davut; S. Bahceli; Tamer, Ömer; Atalay, Yusuf (CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS, 2015)

The optimized molecular structures, conformational analyses, vibrational (IR) frequencies and their assignments, maximum electronic absorption wavelengths (gas phase and in ethanol solvent), H-1 and C-13 NMR chemical shift ...