Theoretical studies of azapentalenes. Part 5: Bimanes

被引:5
作者
Blanco, Fernando [1 ]
Alkorta, Ibon [1 ]
Elguero, Jose [1 ]
机构
[1] CSIC, Inst Quim Med, E-28006 Madrid, Spain
关键词
ANTI-1,5-DIAZABICYCLO<3.3.0>OCTADIENEDIONES 9,10-DIOXABIMANES; MESOIONIC; 4N-PI-HETEROCYCLES; AROMATICITY; TAUTOMERISM; SYN; HETEROCYCLES; GLUTATHIONE; FLUORESCENT; MYCOTHIOL; COMPLEXES;
D O I
10.1016/j.tet.2009.05.018
中图分类号
O62 [有机化学];
学科分类号
070303 ; 081704 ;
摘要
The properties of 21 molecules related to azapentalenes and their conjugated acids have been calculated: energies, dipole moments, natural bond orders, bond lengths, bond critical points, HOMA, and NICS. The ring-opening processes of clioxopyrazolo[1,2-a] pyrazolium and pyrazolo[1,2-a][1,2,4]triazol-4-ium into ketenes and isocyanates have been studied. The calculations were carried out at the B3LYP/6-311++G(d,p) level. (C) 2009 Elsevier Ltd. All rights reserved.
引用
收藏
页码:6244 / 6250
页数:7
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