Synthesis and structural studies of 4-[(5-methoxy-1H-indole-3-yl)-methylene]-3-methyl-isoxazole-5-one by X-ray crystallography, NMR spectroscopy, and DFT calculations
文献类型：期刊论文
| 作者 | Zhang, X. H.1,2; Wang, L. Y.1; Zhan, Y. H.2; Fu, Y. L.1; Zhai, G. H.1; Wen, Z. Y.3 |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE
 |
| 出版日期 | 2011-05-17 |
| 卷号 | 994页码:371-378 |
| 关键词 | Merocyanine dye with isoxazolone nucleus X-ray diffraction H-bond pi center dot center dot center dot pi interaction NMR DFT |
| ISSN号 | 0022-2860 |
| DOI | 10.1016/j.molstruc.2011.03.052 |
| 英文摘要 | A merocyanine dye with isoxazolone nucleus: 4-[(5-methoxy-1H-indole-3-yl)-methylene]-3-methylisoxazole-5-one (1) was synthesized and characterized by X-ray diffraction, (1)H NMR, (13)C NMR, IR. UV-Vis spectra and elemental analysis. The crystals are monoclinic, space group P2(1)/n, with a - 6.4195(16), b = 7.5759(19), c = 25.181(6) angstrom. V= 1217.9( 5) angstrom 3, and Z= 4 (at 298(2) K). Crystal stacking scheme indicates the hydrogen bonds and intermolecular face-to-face pi center dot center dot center dot pi aromatic stacking interactions generate a unique parallelogram-void supramolecular architecture in solid state of the dye (1). By DFT calculations, molecular electrostatic potential clearly shows that the formation of hydrogen-bonding interaction [N(2) H(2)center dot center dot center dot O(2) and C(1) H(1A)center dot center dot center dot N(1)] in the crystal structure is between the positive and negative regions. In addition, molecular geometry, tautomeric forms, (1)H NMR and (13)C NMR were calculated by DFT/GIAO (the gauge invariant atomic orbital) methods are in good agreement with the experimental values. The correlation value between experimental 13C chemical shifts and the calculated magnetic isotropic shielding tensors is 0.9989, and the absolute deviation is 0.2-4.4 based on B3LYP/6-31G*-PCM (the polarizable continuum model) level. (C) 2011 Elsevier B.V. All rights reserved. |
| WOS关键词 | ISOXAZOLONE BASED INHIBITORS ; DENSITY ; CONFORMATION ; HERBICIDES ; BROMIDE ; SPECTRA ; CELLS |
| 资助项目 | Natural Science Foundation of Shaanxi Province[5J08B04] ; Science Research Startup Foundation of Xidian University[K50510100002] ; Science Research Startup Foundation of Xidian University[K50510100004] ; NWU Excellent Doctoral Dissertation Foundation[08YYB04] ; NWU[09YJC20] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000291085700054 |
| 出版者 | ELSEVIER SCIENCE BV |
| 资助机构 | Natural Science Foundation of Shaanxi Province ; Science Research Startup Foundation of Xidian University ; NWU Excellent Doctoral Dissertation Foundation ; NWU |
| 源URL | [http://119.78.100.186/handle/113462/34324]  |
| 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, Key Lab Synthet & Nat Funct Mol Chem, Minist Educ, Coll Chem & Mat Sci, Xian 710069, Peoples R China 2.Xidian Univ, Life Sci Res Ctr, Sch Life Sci & Technol, Xian 710071, Peoples R China 3.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.,Zhan, Y. H.,et al. Synthesis and structural studies of 4-[(5-methoxy-1H-indole-3-yl)-methylene]-3-methyl-isoxazole-5-one by X-ray crystallography, NMR spectroscopy, and DFT calculations[J]. JOURNAL OF MOLECULAR STRUCTURE,2011,994:371-378. |
| APA | Zhang, X. H.,Wang, L. Y.,Zhan, Y. H.,Fu, Y. L.,Zhai, G. H.,&Wen, Z. Y..(2011).Synthesis and structural studies of 4-[(5-methoxy-1H-indole-3-yl)-methylene]-3-methyl-isoxazole-5-one by X-ray crystallography, NMR spectroscopy, and DFT calculations.JOURNAL OF MOLECULAR STRUCTURE,994,371-378. |
| MLA | Zhang, X. H.,et al."Synthesis and structural studies of 4-[(5-methoxy-1H-indole-3-yl)-methylene]-3-methyl-isoxazole-5-one by X-ray crystallography, NMR spectroscopy, and DFT calculations".JOURNAL OF MOLECULAR STRUCTURE 994(2011):371-378. |
入库方式： OAI收割
来源：近代物理研究所
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