AN AB-INITIO STUDY OF THE AZONIASPIRO[2.2]PENTANE CATION (AZIRIDINEAZIRIDINIUM ION)

被引：0
|
作者：
MARTINEZ, A
ELGUERO, J
MO, O
YANEZ, M
机构：
[1] CSIC,INST QUIM MED,JUAN CIERVA 3,E-28006 MADRID,SPAIN
[2] UNIV AUTONOMA MADRID,DEPT QUIM FIS,E-28049 MADRID,SPAIN
来源：
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE | 1994年 / 115卷 / 01期
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D O I：
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中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
An ab initio 6-31G* study of the azoniaspiro[2.2]pentane cation (aziridineaziridinium ion) was carried out, together with a Bader analysis of the topological characteristics of the electronic charge density, rho, its Laplacian, DEL2rho, and the ellipticity. By comparison with the results of the same analysis done on the aziridine and aziridinium cations it appears that, although the title compound behaves as a constrained double-aziridinum cation, it should be a stable and isolable molecule.
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页码：45 / 52
页数：8
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