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

来源：

TETRAHEDRON | 2009年 / 65卷 / 31期

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

页码：6244 / 6250

页数：7

共 41 条

[1]

ALKORTA I, J TETRAHEDR IN PRESS, DOI DOI 10.1016/J.TET.2009.05.017

[2] Application of Free-Wilson matrices to the analysis of the tautomerism and aromaticity of azapentalenes: a DFT study [J].