S-INDACENE - A DELOCALIZED, FORMALLY ANTIAROMATIC 12-PI-ELECTRON SYSTEM

被引：50

作者：

HERTWIG, RH

HOLTHAUSEN, MC

KOCH, W

MAKSIC, ZB

机构：

[1] TECH UNIV BERLIN, INST ORGAN CHEM, D-10623 BERLIN, GERMANY

[2] RUDJER BOSKOVIC INST, ZAGREB 41001, CROATIA

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 1994年 / 33卷 / 11期

关键词：

D O I：

10.1002/anie.199411921

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A D2h‐symmetric structure with a delocalized π electron system describes the ground state of s‐indacene (1), although it is a formally antiaromatic system. These results, obtained by both high‐level ab initio MO methods and calculations based on density functional theory, are in agreement with the known structure of 1,3,5,7‐tetra‐tert‐butyl‐s‐indacene. (Figure Presented.) Copyright © 1994 by VCH Verlagsgesellschaft mbH, Germany

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页码：1192 / 1194

页数：3

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