Evaluation of aromaticity: A new dissected NICS model based on canonical orbitals

Clémence Corminboeuf, Thomas Heine, Jacques Weber

Research output: Contribution to journalArticle

84 Citations (Scopus)

Abstract

Several methods to address aromaticity in terms of nucleus-independent chemical shifts (NICS) are compared. These include NICS at the ring centre NICS(0), NICS 1 Å above the ring plane NICS(1), aromatic ring current shielding (ARCS), and dissected NICS, i.e. NICS calculated from selected π orbitals NICSπ, again in the ring plane and 1 Å above. The methods are tested on the basis of density-functional theory (DFT) and the individual gauge for local orbitals (IGLO) technique. Applications include simple organic rings (C4H4, C4H42+, C6H6, C5H5-, C7H7+ and transition metal carbonyl complexed molecules Fe(CO)3C4H4 and Cr(CO)3C6H6.

Original languageEnglish
Pages (from-to)246-251
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume5
Issue number2
DOIs
Publication statusPublished - 2003 Jan 1

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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