Article ID Journal Published Year Pages File Type
5387234 Chemical Physics Letters 2009 7 Pages PDF
Abstract
The 6-electron exchange function (6-EEF) is defined and calculated for a series of large polyaromatic hydrocarbons (PAHs). The 6-EEF, computed at selected points in space, is able to reproduce in PAHs the multicenter electron delocalization without using any atomic partitioning scheme.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
6-Electron exchange function as a simple estimator of aromaticity in large polyaromatic hydrocarbons
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