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Topic: Characterizing charge delocalization  (Read 2449 times)

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Offline kaupmees

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Characterizing charge delocalization
« on: February 17, 2010, 06:16:51 AM »
Is there a characteristic that can be used to characterize charge delocalization in ions (mainly anions like picric acid anion). It should be characterize the molecule as a whole not the impact of some fragments (like Mulliken partial charge, CHelpG...).
In expample if we calculate the characteristic to be 7.8 the charge is more delocalized than in a molecule of characteristic value of 3.5.

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