DIAZO-AZOLES, AZO-AZOLES, AND AZIDOAZOLES .5. MNDO CALCULATIONS ON THE 2-AZIDOIMIDAZOLE-IMIDAZO[1,2-D]TETRAZOLE EQUILIBRIUM

被引：15

作者：

OLIVELLA, S ^{[1
]}

VILARRASA, J ^{[1
]}

机构：

[1] FAC QUIM,DEPT QUIM ORGAN,BARCELONA 28,SPAIN

来源：

JOURNAL OF HETEROCYCLIC CHEMISTRY | 1979年 / 16卷 / 04期

关键词：

D O I：

10.1002/jhet.5570160415

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Calculations are reported for the cyclization of 2‐azidoimidazole and its anion to the corresponding pentaazapentalenes using the recently developed MNDO semiempirical SCF‐MO method. The bicyclic anion is predicted to be 16.9 kcal/mole relatively more stable than the neutral bicyclic molecule. The shifting of the equilibrium to the tetrazole form in the case of the anion is mainly attributed to the dercalization of the negative charge on the tetrazole moiety of the bicyclic system. Copyright © 1979 Journal of Heterocyclic Chemistry

引用

页码：685 / 688

页数：4

共 18 条

[1] AROMATIC SYSTEMS WITH 10 PI ELECTRONS DERIVED FROM AZA-3A PENTALENE .17. ACIDO-TETRAZOLE TAUTOMERY IN PYRAZOLE SERIES [J].