The experimental and DFT studies of 1,3-dimethyl-2-[4-chloro-styryl]-benzimidazolium iodide |
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| Authors: | YL Fu LY Wang Q Liu X Wang XH Zhang GH Zhai ZY Wen |
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| Institution: | 1. Key Laboratory of Synthetic and Natural Functional Molecule Chemistry (Ministry of Education), College of Chemistry and Materials Science, Northwest University, Tai Bai Bei Lu 229, Xi’an 710069, PR China;2. School of Science, Xi’an University of Architecture and Technology, Xi’an 710055, PR China;3. Institute of Modern Physics, Northwest University, Xi’an 710069, PR China |
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| Abstract: | 1,3-Dimethyl-2-4-chloro-styryl]-benzimidazolium iodide (1) was synthesized and characterized by X-ray diffraction, 1H NMR, MS, IR, UV–vis spectra and elemental analysis. The crystals are monoclinic, space group P21/c, with a = 12.507(3) Å, b = 7.3259(19) Å, c = 36.705(9) Å, V = 3358.9(15) Å3, and Z = 4 (at 296(2) K). Crystal stacking scheme indicates the face-to-face π?π aromatic stacking interactions. Molecular geometries, frequencies, IR, 1H NMR and UV–vis were calculated at DFT/TD-DFT level using two hybrid exchange–correlation functionals, B3LYP and PBE1PBE. The stability of the molecule arising from hyperconjugative interaction and charge delocalization had been analyzed using natural bond orbital (NBO) analysis. These calculations on (1) provide deep insight into its electronic structure and properties. |
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