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A Theoretical Investigation of Charge Transfer in Several Substituted Acridinium Ions

Lappe, Jason; Cave, Robert J; Newton, Marshall D; Rostov, Ivan


We present calculations for various properties of the ground and excited states of several arylamine-substituted acridinium ion systems that have been studied experimentally. Using ab initio and semiempirical quantum mechanical methods together with the generalized Mulliken-Hush (GMH) model, we examine the excitation energies, dipole moment shifts, and electronic coupling elements for the vertical charge shift (CSh) processes in these systems. We also examine solvent effects on these properties...[Show more]

CollectionsANU Research Publications
Date published: 2005
Type: Journal article
Source: Journal of Physical Chemistry B
DOI: 10.1021/jp0456133


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