X-ray and DFT studies of the structure and spectral property of 2-[2-(4-dimethylaminophenyl)ethenyl]-1-methyl-pyridinium iodide
文献类型：期刊论文
| 作者 | Zhang, X. H.1; Wang, L. Y.1; Zhai, G. H.1; Wen, Z. Y.2; Zhang, Z. X.1 |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE
 |
| 出版日期 | 2008-06-18 |
| 卷号 | 881页码:117-122 |
| 关键词 | hemicyanine dyes with pyridine nucleus X-ray diffraction H-bond pi center dot center dot center dot pi interaction TD-DFT |
| ISSN号 | 0022-2860 |
| DOI | 10.1016/j.molstruc.2007.09.003 |
| 英文摘要 | A hemicyanine dye: 2-[2-(4-dimethylaminophenyl)ethenyl]-1-methyl-pyridinium iodide (1) was synthesized and characterized by X-ray diffraction, H-1 NMR, MS, IR, UV-Vis spectra and elemental analysis. The crystals are monoclinic, space group P2(1/c), with a = 7.1231(8), b = 20.672(2), c = 10.9642(12) angstrom, V = 1605.7(3) angstrom(3), and Z = 4 (at 298(2) K). Crystal stacking scheme indicates the hydrogen bonds and intermolecular pi center dot center dot center dot pi interactions; the molecular planes arrange in a head-to-tail fashion along the ab plane due to the strong 'push-pull' electron system. Molecular geometries, frequencies and absorption properties were calculated at DFT/TD-DFT level using two hybrid exchange-correlation functionals, B3LYP and PBE1PBE. These calculations on (1) provide deep insight into its electronic structure and property. (C) 2007 Elsevier B.V. All rights reserved. |
| WOS关键词 | HEMICYANINE DYES ; 2ND-HARMONIC GENERATION ; FILMS ; DENSITY ; ENHANCEMENT |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000257094000014 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.186/handle/113462/29632]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Wang, L. Y. |
| 作者单位 | 1.NW Univ Xian, Dept Chem, Xian 710069, Peoples R China 2.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, X. H.,Wang, L. Y.,Zhai, G. H.,et al. X-ray and DFT studies of the structure and spectral property of 2-[2-(4-dimethylaminophenyl)ethenyl]-1-methyl-pyridinium iodide[J]. JOURNAL OF MOLECULAR STRUCTURE,2008,881:117-122. |
| APA | Zhang, X. H.,Wang, L. Y.,Zhai, G. H.,Wen, Z. Y.,&Zhang, Z. X..(2008).X-ray and DFT studies of the structure and spectral property of 2-[2-(4-dimethylaminophenyl)ethenyl]-1-methyl-pyridinium iodide.JOURNAL OF MOLECULAR STRUCTURE,881,117-122. |
| MLA | Zhang, X. H.,et al."X-ray and DFT studies of the structure and spectral property of 2-[2-(4-dimethylaminophenyl)ethenyl]-1-methyl-pyridinium iodide".JOURNAL OF MOLECULAR STRUCTURE 881(2008):117-122. |
入库方式： OAI收割
来源：近代物理研究所
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