Distributed polarizability analysis for para-nitroaniline and meta-nitroaniline: functional group and charge-transfer contributions.
Topological partitioning of electronic properties is used to investigate the polarizability of para-nitroaniline and meta-nitroaniline. The distributed polarizabilities for atoms are combined into total local or generalized distributed contributions for the amino, ring, and nitro functional groups; generalized distributed group contributions have not been calculated before. The local group contributions are transferable between the two molecules only when charge transfer is suppressed, but the generalized distributed contributions prove surprisingly similar in the two molecules, apparently because they treat charge-transfer contributions explicitly.
in het Panhuis
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Department of Physics, the University of Texas at Dallas, Richardson, Texas 75083, USA. marc@utdallas.edu
Munn
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Popelier
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