4.2 Article

Exploring the validity of the Glidewell-Lloyd extension of Clar's π-sextet rule: assessment from polycyclic conjugated hydrocarbons

期刊

THEORETICAL CHEMISTRY ACCOUNTS
卷 135, 期 8, 页码 -

出版社

SPRINGER
DOI: 10.1007/s00214-016-1970-1

关键词

Glidewell-Lloyd's rule; Clar's pi-sextet rule; Polycyclic conjugated hydrocarbons; Aromaticity; Clamped benzenes; Double bonds in ring junctions

资金

  1. EU under the FEDER (European Fund for Regional Development) [UNGI10-4E-801]
  2. Generalitat de Catalunya (Xarxa de Referencia en Quimica Teorica i Computacional, ICREA Academia) [2014FI_B 00429, 2014SGR931]
  3. Ministerio de Economia y Competitividad (MINECO) of Spain [CTQ2014-54306-P]
  4. ICREA Funding Source: Custom

向作者/读者索取更多资源

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.

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