The experimental and DFT studies of 1, 3-dimethyl-2-[4-chloro-styryl]- benzimidazolium iodide
发布时间：2024-08-09
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- 所属单位：
- 化学与化工学院
- 发表刊物：
- Journal of Molecular Structure
- 关键字：
- 中文关键字：TD-DFT;X射线衍射;红外光谱;氢核磁共振;紫外-可见光谱;苯乙烯半菁染料，英文关键字：1, 3-dimethyl-2-[4-chloro-styryl]-benzimidazolium
- 摘要：
- 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.
- 备注：
- SCI
- 合写作者：
- L.Y.Wang,Q.Liu,X.Wang,X.H.Zhang,G.H
- 第一作者：
- 付义乐
- 论文类型：
- 期刊论文
- 卷号：
- 卷：
- 期号：
- 期：1007
- 页面范围：
- 页：275-281
- 是否译文：
- 否
- 发表时间：
- 2012-01-01