Browsing Fen-Edebiyat Fakültesi by Author "Pir, H; Gunay, N; Avci, D; Atalay, Y;"

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Molecular structure, vibrational spectra, NLO and NBO analysis of bis(8-oxy-1-methylquinolinium) hydroiodide

Avcı, Davut; Atalay, Yusuf (PERGAMON-ELSEVIER SCIENCE LTD, 2012)

In this paper, quantum chemistry calculations of geometric parameters, harmonic vibrational wavenumbers, molecular frontier orbital energies (HOMO and LUMO) and the electronic properties of bis(8-oxy-1-methylquinolinium) ...
Quantum chemical computational studies on bisthiourea zinc chloride

Avcı, Davut; Atalay, Yusuf (INDIAN ASSOC CULTIVATION SCIENCE, 2012)

The molecular geometry and vibrational frequencies of bisthiourea zinc chloride (BTZC) in the ground state have been calculated using the Hartree-Fock (HF) and density functional method (B3LYP) with chosen basis sets. The ...