Vibrational spectroscopic study, structural analysis, photophysical properties and theoretical calculations of cis-(±)-2,4,5-tris(pyridin-2-yl)imidazoline
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- 作者：Jesú ; s Baldenebro-Ló ; pez<sup>asup> ; Alberto Bá ; ez-Castro<sup>asup> ; Daniel Glossman-Mitnik<sup>bsup><sup> ; sup><sup>csup> ; Herbert Hö ; pfl<sup>dsup> ; Adriana Cruz-Enrí ; quez<sup>asup> ; Valentí ; n Miranda-Soto<sup>esup> ; Miguel Parra-Hake<sup>esup> ; José ; J. Campos-Gaxiola<sup>asup><sup> ; sup><sup>gaxiolajose@uas.edu.mxsup>
- 关键词：Imidazoline derivative ; Vibrational spectroscopy ; NMR spectroscopy ; X-ray diffraction ; Photophysical properties ; DFT calculations
- 刊名：Journal of Molecular Structure
- 出版年：2017
- 出版时间：15 February 2017
- 年：2017
- 卷：1130
- 期：Complete
- 页码：951-962
- 全文大小：2238 K
- 卷排序：1130
文摘
The spectroscopic (FT-IR, FT-Raman, NMR, UV–vis and fluorescence) properties of the compound were examined. Molecular structure and supramolecular arrangement of the title compound were examined by singe-crystal X-ray diffraction (T = 100 K) and Hirshfeld surface analysis. The molecular geometry and vibrations were calculated using the DFT method. HOMO and LUMO energies and absorption wavelength energies were calculated. The TD-DFT calculations lead to a very closer agreement with the experiment.