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^a ; Alberto Bá ; ez-Castro^a ; Daniel Glossman-Mitnik^b ; ^c ; Herbert Hö ; pfl^d ; Adriana Cruz-Enrí ; quez^a ; Valentí ; n Miranda-Soto^e ; Miguel Parra-Hake^e ; José ; J. Campos-Gaxiola^a ; ^{gaxiolajose@uas.edu.mx}
• 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.