N-18: a computational investigation
文献类型：期刊论文
| 作者 | Gu, JD ; Chen, KX; Jiang, HL; Chen, JZ; Ji, RY; Ren, Y; Tian, AM
|
| 刊名 | THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
 |
| 出版日期 | 1998-03-23 |
| 卷号 | 428页码:183-188 |
| 关键词 | Ab initio methods polynitrogen cluster N-18 homoatomic nitrogen clusters |
| ISSN号 | 0166-1280 |
| 文献子类 | Article |
| 英文摘要 | Ab initio quantum mechanics methods have been applied to study the cage-like polynitrogen cluster N-18 The previously reported cage-like structure of the N-18 molecule with symmetry C-2v has been optimized at the RHF/4-31G*, RHF/6-31G*, DFT(B3LYP, B3P86, BHLYP)/6-31G* and MP2(full)/6-31G* levels of theory. The harmonic vibration frequencies and their infrared (IR) and Raman intensities have also been reported at RHF/4-31G*, RHF/6-31G*, as well as the B3P86/6-31G* level. The results show that the investigated cage-like structure is stable on the potential energy hypersurface, lying above separated nitrogen molecules by about 50 kcal mol(-1) of nitrogen atoms, with a stability comparable with the dodecahedral N-20 molecule. The resultant structure also suggests the aromaticity of conjugated pentagons which stabilizes the cage-like polynitrogen clusters. (C) 1998 Elsevier Science B.V. |
| WOS关键词 | CARBON NITROGEN CUBANOIDS ; N-20 MOLECULE ; N-6 ; HEXAAZABENZENE ; N6 ; N8 |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000072850700019 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274849]  |
| 专题 | 新药研究国家重点实验室 中科院受体结构与功能重点实验室 |
| 通讯作者 | Gu, JD |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 200031, Peoples R China 2.Sichuan Univ, Dept Chem, Chengdu 610064, Peoples R China |
| 推荐引用方式 GB/T 7714 | Gu, JD,Chen, KX,Jiang, HL,et al. N-18: a computational investigation[J]. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE,1998,428:183-188. |
| APA | Gu, JD.,Chen, KX.,Jiang, HL.,Chen, JZ.,Ji, RY.,...&Tian, AM.(1998).N-18: a computational investigation.THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE,428,183-188. |
| MLA | Gu, JD,et al."N-18: a computational investigation".THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 428(1998):183-188. |
入库方式： OAI收割
来源：上海药物研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。