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• W2095547865 startingPage "7465" @default.
• W2095547865 abstract "There is considerable evidence against the involvement of resonance structures I-III in describing the ground state properties of nitrobenzenes. It was found that RHF calculations, even with extended basis sets, do a poor job of reproducing important properties of nitrobenzene such as the geometry, rotational barrier, and dipole moment. Mulliken populations supplemented by a bond point characterization were found to be more consistent with a π-polarization effect. Consideration of experimental data showed that mesomeric resonance forms of the sort indicated m I-III were not important in describing many ground state properties. Thus the structural predictions of I-III are not observed. The rotational barrier for nitrobenzene is not very large, contrary to expectations from I-III. In addition, 3- and 4-fluorobenzene do not show rotational barriers that can be rationalized with mesomerism. The mesomeric contribution to the dipole moment has been shown to be small and possibly attributable to other factors. Finally, there is no thermochemical evidence of stabilization from mesomerism. The utility of any model lies m its capability to rationalize observed chemical behavior and properties and to make predictions. Mesomeric structures rationalize some data quite well. Dipole moments of mutually conjugated compounds, for example, and no new explanation of this phenomenon is offered here. Nevertheless, commonly used (actually overused) structures I-III, VII, and VIII and probably similar ones are quite misleading. Mesomerism is clearly not a dominating effect for determining many chemical properties. We suggest that structure V or VI represents a more accurate description of the charge distribution in nitrobenzene without being misleading." @default.
• W2095547865 created "2016-06-24" @default.
• W2095547865 creator A5025521362 @default.
• W2095547865 date "1988-01-01" @default.
• W2095547865 modified "2023-10-18" @default.
• W2095547865 title "A look at mesomerism in nitrobenzene" @default.
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• W2095547865 doi "https://doi.org/10.1016/s0040-4020(01)86241-4" @default.
• W2095547865 hasPublicationYear "1988" @default.
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