The experimental and theoretical study of crystal structure, IR, H-1 NMR and UV-vis of 2-styryl-beta-naphthathiazole dye
文献类型：期刊论文
| 作者 | Huang, W.1; Zhang, X. H.1,2; Wang, L. Y.1; Zhai, G. H.1; Wen, Z. Y.3; Zhang, Z. X.1 |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE
 |
| 出版日期 | 2010-08-10 |
| 卷号 | 977页码:39-44 |
| 关键词 | 2-Styryl-beta-naphthathiazole TD-DFT X-ray diffraction IR H-1 NMR UV-vis |
| ISSN号 | 0022-2860 |
| DOI | 10.1016/j.molstruc.2010.05.005 |
| 英文摘要 | 2-Styryl-beta-naphthathiazole (1) was synthesized and characterized by X-ray diffraction, H-1 NMR, MS, IR, UV-vis spectra. The crystals are orthorhombic, space group P2(1)2(1)2(1), with a = 6.338(3), b = 9.242(5), c = 25.128(12) angstrom, V = 1471.9(12) angstrom(3), and Z = 4 (at 298(2) K). Crystal stacking scheme indicates the edge-to-face it pi center dot center dot center dot pi it aromatic stacking interactions: Molecular geometries, frequencies, IR, H-1 NMR and UV-vis 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) 2010 Elsevier B.V. All rights reserved. |
| WOS关键词 | FREE-RADICAL POLYMERIZATION ; DENSITY-FUNCTIONAL THEORY ; STYRYL DYES ; PHOTOINITIATORS ; FLUORESCENCE ; PROBES |
| 资助项目 | Natural Science Foundation of Shaanxi Province[SJ08B04] ; Special Science Research Foundation of Education Committee[08JK458] ; NWU Excellent Doctoral Dissertation Foundation[08YYB04] ; Science Research Startup Foundation of Northwest University |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000280498600006 |
| 出版者 | ELSEVIER SCIENCE BV |
| 资助机构 | Natural Science Foundation of Shaanxi Province ; Special Science Research Foundation of Education Committee ; NWU Excellent Doctoral Dissertation Foundation ; Science Research Startup Foundation of Northwest University |
| 源URL | [http://119.78.100.186/handle/113462/32526]  |
| 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, Coll Chem & Mat Sci, Key Lab Synthet & Nat Funct Mol Chem, Minist Educ, Xian 710069, Peoples R China 2.Xidian Univ, 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 | Huang, W.,Zhang, X. H.,Wang, L. Y.,et al. The experimental and theoretical study of crystal structure, IR, H-1 NMR and UV-vis of 2-styryl-beta-naphthathiazole dye[J]. JOURNAL OF MOLECULAR STRUCTURE,2010,977:39-44. |
| APA | Huang, W.,Zhang, X. H.,Wang, L. Y.,Zhai, G. H.,Wen, Z. Y.,&Zhang, Z. X..(2010).The experimental and theoretical study of crystal structure, IR, H-1 NMR and UV-vis of 2-styryl-beta-naphthathiazole dye.JOURNAL OF MOLECULAR STRUCTURE,977,39-44. |
| MLA | Huang, W.,et al."The experimental and theoretical study of crystal structure, IR, H-1 NMR and UV-vis of 2-styryl-beta-naphthathiazole dye".JOURNAL OF MOLECULAR STRUCTURE 977(2010):39-44. |
入库方式： OAI收割
来源：近代物理研究所
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