Spectroscopic (FT-IR and UV-Vis) and theoretical (HF and DFT) investigation of 2-Ethyl-N-[(5-nitrothiophene-2-yl)methylidene]aniline
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- 作者：Ü ; mit Ceylana ; Gonca Ö ; zdemir Tarıb ; gozdemir@omu.edu.tr" class="auth_mail" title="E-mail the corresponding author ; Halil Gö ; kcea ; Erbil Ağarc
- 关键词：Schiff base ; Hartree Fock ; Density functional theory ; Quantum chemical calculations
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：15 April 2016
- 年：2016
- 卷：1110
- 期：Complete
- 页码：1-10
- 全文大小：894 K
文摘
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X-ray single crystal diffraction, FT-IR and UV–Vis spectra results were compared.
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HF and DFT calculations were performed at the B3LYP levels of 6-311++G(d,p) basis set.
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NBO and NLO properties of the title compound have been calculated same methods.
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The energetic behaviors were calculated applying the PCM model in solvent media.