The experimental and DFT studies of 1,3-dimethyl-2-[4-chloro-styryl]-benzimidazolium iodide
文献类型：期刊论文
| 作者 | Fu, Y. L.1,2; Wang, L. Y.1; Liu, Q.1; Wang, X.1; Zhang, X. H.1; Zhai, G. H.1; Wen, Z. Y.3 |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE
 |
| 出版日期 | 2012-01-11 |
| 卷号 | 1007页码:275-281 |
| 关键词 | Td-dft X-ray Diffraction Ir H-1 Nmr Uv-vis 1 3-dimethyl-2-[4-chloro-styryl]-benzimidazolium Iodide |
| ISSN号 | 0022-2860 |
| DOI | 10.1016/j.molstruc.2011.11.006 |
| 文献子类 | Article |
| 英文摘要 | 1,3-Dimethyl-2-[4-chloro-styryl]-benzimidazolium 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 = 12.507(3) angstrom, b = 7.3259(19) angstrom, c = 36.705(9) angstrom, v = 3358.9(15) angstrom(3), and Z = 4 (at 296(2) K). Crystal stacking scheme indicates the face-to-face pi center dot center dot center dot pi 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. 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. (C) 2011 Elsevier B.V. All rights reserved. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; NMR CHEMICAL-SHIFTS ; HARTREE-FOCK ; DYES ; CONFIGURATION ; CONFORMATION ; DERIVATIVES ; ABSORPTION ; MECHANICS ; SPECTRA |
| 语种 | 英语 |
| WOS记录号 | WOS:000300076200035 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.186/handle/113462/48989]  |
| 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, Minist Educ, Key Lab Synthet & Nat Funct Mol Chem, Xian 710069, Peoples R China 2.Xian Univ Architecture & Technol, Sch Sci, Xian 710055, Peoples R China 3.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Fu, Y. L.,Wang, L. Y.,Liu, Q.,et al. The experimental and DFT studies of 1,3-dimethyl-2-[4-chloro-styryl]-benzimidazolium iodide[J]. JOURNAL OF MOLECULAR STRUCTURE,2012,1007:275-281. |
| APA | Fu, Y. L..,Wang, L. Y..,Liu, Q..,Wang, X..,Zhang, X. H..,...&Wen, Z. Y..(2012).The experimental and DFT studies of 1,3-dimethyl-2-[4-chloro-styryl]-benzimidazolium iodide.JOURNAL OF MOLECULAR STRUCTURE,1007,275-281. |
| MLA | Fu, Y. L.,et al."The experimental and DFT studies of 1,3-dimethyl-2-[4-chloro-styryl]-benzimidazolium iodide".JOURNAL OF MOLECULAR STRUCTURE 1007(2012):275-281. |
入库方式： OAI收割
来源：近代物理研究所
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