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 |
| 通讯作者 | Wang, dx() |
| 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. |
| WOS关键词 | ANTIMICROBIAL ACTIVITY ; LIMIDAZOLE (D3)-2,4,5 ; VIBRATIONAL-SPECTRA ; DERIVATIVES ; AGENTS ; ENERGIES ; DESIGN ; (D)-1 ; CM-1 ; D4 |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000230328200023 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2377469 |
| 专题 | 中国科学院大学 |
| 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. |
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来源：中国科学院大学
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