Electronic structure Mulliken charge values

It has been shown recently by Kapturkiewicz and co-workers [14] that the analysis of the CT absorption CT <— So and the radiative and radiationless charge recombination processes CT So (Figure 4) in selected D-A n-n interacting systems sterically hindered to coplanarity (such as 9-anthryl and 9-acridyl derivatives of aromatic amines [14a,b], carbazol-9-yl derivatives of aromatic nitriles [14c] and ketones [14d] and D-A derivatives of indoles [14e] or phenoxazines and phe-nothiazines [14f]) in terms of the theory of photoinduced ET processes in absorption [52, 53] and emission [53-55] and Mulliken and Murrell models of molecular CT complexes [56, 57] leads to the determination of the quantities relevant for the rate of the radiative ET processes (exemplified by the CT absorption and emission) and to the estimation of the electronic structure and molecular conformation of the states involved in the photoinduced ET. A similar approach can be applied to describe the properties of the fluorescent singlet CT states and phosphorescent triplet CT states [58]. It should be pointed out that the relatively large values of the electronic transition dipole moments of the CT fluorescence indicate a non-... 

To better understand the origins of this enhanced and unexpected structural stability and see how they are deeply rooted into the electronic structure, we provide here information on the electronic properties after doping the fullerene cage with a large number of silicon atoms. By focusing on the five most stable isomers (from A to E), which are found within 0.01 eV/atom, we consider first the values of the Mulliken charges (see Figure 2). 

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