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Title: Exploring the validity of the Glidewell-Lloyd extension of Clar's pi-sextet rule: assessment from polycyclic conjugated hydrocarbons
Author: El Bakouri, Ouissam
Poater i Teixidor, Jordi
Feixas, Ferran
Solà, Miquel
Keywords: Hidrocarburs aromàtics policíclics
Compostos aromàtics
Química orgànica
Polycyclic aromatic hydrocarbons
Aromatic compounds
Organic chemistry
Issue Date: 4-Aug-2016
Publisher: Springer Verlag
Abstract: The Clar pi-sextet rule was formulated as a tool to qualitatively assign the local aromatic character of six-membered rings in benzenoid species. This simple rule has been widely validated both experimentally and theoretically. In 1984, Glidewell and Lloyd reported an extension of this rule to polycyclic conjugated hydrocarbons having rings with any even number of carbon atoms in their structure. In this work, we assess the validity of the Glidewell-Lloyd extension in 69 polycyclic conjugated hydrocarbons composed of different combinations of four-, six-, and eight-membered rings. Our results support the validity of this extension with some exceptions that are discussed. Finally, a minor modification to the rule is proposed.
Note: Versió postprint del document publicat a:
It is part of: Theoretical Chemistry Accounts, 2016, vol. 135, num. 8, p. 205
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ISSN: 1432-881X
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)
Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))

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