中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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

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