Structure and solvation of nitrobenzene and 1,4-dinitrobenzene radical anions |
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| Authors: | Jens Spanget-Larsen |
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| Institution: | (1) Institut für Organische Chemie der Technischen Hochschule Darmstadt, Petersenstrasse 22, D-6100 Darmstadt, Germany |
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| Abstract: | An INDO method extended to include a contribution from the solvent by means of an effective solvent field (INDO-ESF) and based
on properly optimized geometries is applied to the nitrobenzene and 1,4-dinitrobenzene radical anions. The hyperfine couplings
and their solvent sensitivities are reproduced within a planar structure of the radicals. The behaviour of14N and17O splittings in derivatives with twisted nitro groups is accounted for with no difficulty. |
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| Keywords: | INDO method with inclusion of an effective solvent field Nitrobenzene 1 4-dinitrobenzene radical anions spin distribution and geometries of ∼ |
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