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s ‐Indacene: A Delocalized, Formally Antiaromatic 12 π Electron System
Author(s) -
Hertwig Roland H.,
Holthausen Max C.,
Koch Wolfram,
Maksić Zvonimir B.
Publication year - 1994
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.199411921
Subject(s) - antiaromaticity , delocalized electron , ab initio , ground state , electron , computational chemistry , physics , chemistry , atomic physics , aromaticity , quantum mechanics , molecule
A D 2h ‐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.