Electron Delocalization and Aromaticity in Linear Polyacenes:  Atoms in Molecules Multicenter Delocalization Index

Bultinck, Patrick; Z. Rafat, M.; Ponec, Robert; Van Gheluwe, Bart; Carbó‐Dorca, Ramon; LA Popelier, Paul

doi:10.1021/jp0609176

Public

Electron Delocalization and Aromaticity in Linear Polyacenes: Atoms in Molecules Multicenter Delocalization Index

Published in The Journal of Physical Chemistry A • May 25, 2006

Authors:

Patrick Bultinck

M. Z. Rafat

Robert Ponec

Abstract

Molecular aromaticity in the linear polyacenes is investigated using an atoms in molecules based six center index (SCI-AIM) which measures the electron delocalization. SCI-AIM values for the linear polyacenes indicate decreasing aromaticity going from outer to inner rings in the polyacene series. Th...

Subject

Aromaticity

Delocalized electron

Electron delocalization

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