Structures and properties of the hydrogen-bond complexes: Theoretical studies for the coupling modes of the pyrazole-imidazole system
文献类型：期刊论文
| 作者 | Sun, Q; Li, Z; Zeng, XQ; Ge, MF; Wang, DX |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2005-06-10 |
| 卷号 | 724期号:1-3页码:167-172 |
| 关键词 | Dft Method Pyrazole-imidazole Complexes Stabilization Energies Nbo Analysis |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2005.02.049 |
| 英文摘要 | The calculations at the B3LYP/6-311 + G* level have been performed for Pyrazole-Imidazole (Py-Im) system. Eight Py-Im complexes are found and their calculated geometric structures, relative energies, IR spectra and stabilization energies are presented. Those Py-Im complexes can be classified into single H-bond mode and double H-bond mode. The single H-bond complexes can be subdivided into N-(HN)-N-... mode and C-(HN)-N-... mode. The four single H-bond complexes are defined as SA, SB, SC, and SD and the four double H-bond complexes are defined as DA, DB, DC, and DD. SA and SB belong to the N-(HN)-N-... coupling mode while SC and SD belong to the C-(HN)-N-... coupling mode, respectively. The double H-bond coupling mode complexes can be further divided into two types. DA and DB have a N-(HN)-N-... type H-bond and a C-(HN)-N-... type H-bond and DC and DD have two C-(HN)-N-... type H-bonds. For the single H-bond modes and double H-bond modes, the complexes with N-(HN)-N-... type H-bond have stronger interactions than those with C-(HN)-N-... type H-bond. DB is the most stable isomer among the eight complexes. With corrections for the zero-point vibrational energies (ZPE) and basis set superposition errors (BSSE), the stabilization energy of DB is 7.60 kcal/mol at the B3LYP/6-311 + G* level. The stability order of the eight Py-Im complexes is DB > DA > SB > SA > SC = SD > DD > DC. Moreover, this result is in close agreement with that of the natural bond orbital (NBO) analysis. (c) 2005 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000230328200023 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/56551]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Wang, DX |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sun, Q,Li, Z,Zeng, XQ,et al. Structures and properties of the hydrogen-bond complexes: Theoretical studies for the coupling modes of the pyrazole-imidazole system[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2005,724(1-3):167-172. |
| APA | Sun, Q,Li, Z,Zeng, XQ,Ge, MF,&Wang, DX.(2005).Structures and properties of the hydrogen-bond complexes: Theoretical studies for the coupling modes of the pyrazole-imidazole system.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,724(1-3),167-172. |
| MLA | Sun, Q,et al."Structures and properties of the hydrogen-bond complexes: Theoretical studies for the coupling modes of the pyrazole-imidazole system".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 724.1-3(2005):167-172. |
入库方式： OAI收割
来源：化学研究所
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