Molecular structure, spectroscopic investigations, second-order nonlinear optical properties and intramolecular proton transfer of (E)-5-(diethylamino)-2-[(4-propylphenylimino …
Yazarlar (5)
Prof. Dr. Başak KOŞAR KIRCA Sinop Üniversitesi, Türkiye
Çiğdem Albayrak
Cem Cüneyt Ersanlı
Mustafa Odabaşoğlu
Orhan Büyükgüngör Sinop Üniversitesi
| Makale Türü | Özgün Makale (Uluslararası alan indekslerindeki dergilerde yayınlanan tam makale) | ||
| Dergi Adı | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | ||
| Makale Dili | – | Basım Tarihi | 07-2012 |
| Cilt / Sayı / Sayfa | 93 / 0 / 1–9 | DOI | – |
| Makale Linki | https://www.sciencedirect.com/science/article/pii/S1386142512002338 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| This work presents a combined experimental and theoretical study on an ortho-hydroxy Schiff base compound, (E)-5-(diethylamino)-2-[(4-propylphenylimino)methyl]phenol. The crystal structure and spectroscopic properties of the compound have been determined by using X-ray diffraction, IR and UV–vis spectroscopy techniques. The electronic structure, vibrational frequencies and electronic absorption spectra have been investigated from the calculative point of view. A relaxed potential energy surface scan has been performed based on the optimized geometry of OH tautomeric form to describe the potential energy barrier belonging to intramolecular proton transfer and to observe the effects of transfer on the molecular geometry. The second-order nonlinear optical properties have been investigated based on the first static hyperpolarizability (β) by using the density functional theory. |
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