Comparisons of the halogen-bonded and hydrogen-bonded complexes of furan, thiophene and pyridine with Lewis acids (ClF, HCl)
文献类型：期刊论文
| 作者 | Wang, Zhaoxu2; Liu, Zhengjun2; Ding, Xunlei1; Yu, Xianyong2; Hou, Bo2; Yi, Pinggui2 |
| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2012-02-01 |
| 卷号 | 981页码:1-6 |
| 关键词 | Intermolecular Interaction X3lyp Laplacian Properties Energy Decomposition Analysis |
| ISSN号 | 2210-271X |
| DOI | 10.1016/j.comptc.2011.11.013 |
| 英文摘要 | The geometries, interaction energies, tautomerization processes, electron density and Laplacian properties of the weak interaction systems formed by heteroaromatic rings (C4H4O. C4H4S and C5H5N) and Lewis acids (ClF, HCl) have been studied at the spin-restricted DFT method (X3LYP) with the aug-cc-pVTZ basis sets. Two types of interactions are observed among these systems: the a-type and the it-type geometry. The low energy barriers (<2.3 kcal/mol) demonstrate that the a-type and it-type angular geometries of C4H4O/C4H4S center dot center dot center dot ClF/HCl complexes are easily transformed from each other. The nature of the intramolecular interactions has been also investigated through both the theory of atoms in molecules (AIM) and energy decomposition analysis. (C) 2011 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000300270700001 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/47323]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Ding, Xunlei |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China 2.Hunan Univ Sci & Technol, Minist Educ, Key Lab Theoret Chem & Mol Simulat, Xiangtan 411201, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Zhaoxu,Liu, Zhengjun,Ding, Xunlei,et al. Comparisons of the halogen-bonded and hydrogen-bonded complexes of furan, thiophene and pyridine with Lewis acids (ClF, HCl)[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2012,981:1-6. |
| APA | Wang, Zhaoxu,Liu, Zhengjun,Ding, Xunlei,Yu, Xianyong,Hou, Bo,&Yi, Pinggui.(2012).Comparisons of the halogen-bonded and hydrogen-bonded complexes of furan, thiophene and pyridine with Lewis acids (ClF, HCl).COMPUTATIONAL AND THEORETICAL CHEMISTRY,981,1-6. |
| MLA | Wang, Zhaoxu,et al."Comparisons of the halogen-bonded and hydrogen-bonded complexes of furan, thiophene and pyridine with Lewis acids (ClF, HCl)".COMPUTATIONAL AND THEORETICAL CHEMISTRY 981(2012):1-6. |
入库方式： OAI收割
来源：化学研究所
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