THEORETICAL INVESTIGATION ON STRUCTURAL, ELECTRONIC AND THE NONLINEAR OPTICAL PROPERTIES OF 2-AND 4-SUBSTITUTED BENZOHYDRAZIDES
Yazarlar (2)
Doç. Dr. Güventürk UĞURLU Kafkas Üniversitesi, Türkiye
Prof. Dr. Hacali NECEFOĞLU Kafkas Üniversitesi, Türkiye
| Bildiri Türü | Tebliğ/Bildiri | Bildiri Dili | İngilizce |
| Bildiri Alt Türü | Tam Metin Olarak Yayınlanan Tebliğ (Uluslararası Kongre/Sempozyum) | ||
| Bildiri Niteliği | Web of Science Kapsamındaki Kongre/Sempozyum | ||
| DOI Numarası | 10.1063/1.5025972 | ||
| Kongre Adı | Turkish Pysical Society 33. International Physics Congress | ||
| Kongre Tarihi | 06-10-2017 / 10-10-2017 | ||
| Basıldığı Ülke | Türkiye | Basıldığı Şehir | Muğla |
| Özet |
| In this study, we are reporting some structural parameters such as electronic energy, dipole moment (μ), polarizability (α), hyperpolarizability (β) for 2-fluorobenzoic hydrazide (I), 2-chlorobenzoic hydrazide (II), 2-bromobenzoic hydrazide (III), 2-hydroxylbenzoic hydrazide (IV), 2-methylbenzoic hydrazide (V), 4-fluorobenzoic hydrazide (VI), 4-chlorobenzoic hydrazide (VII), 4-bromobenzoic hydrazide (VIII), 4-hydroxylbenzoic hydrazide (IX), and 4-methylbenzoic hydrazide (X) molecules in electronic ground state. In addition to these parameters calculated using the Hartree-Fock (HF) and the B3LYP [based on the Density Functional Theory (DFT)] methods and the 6-311++ G (d, p) Pople style basis set, the energies calculated at the same level of theory for the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) of the investigated molecules have also been reported here … |
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