Molecular Conformation of 2,2'-Dinitrodiphenylamine According to Dielectric Studies and Ab Initio Quantum Chemical Calculations |
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| Authors: | I G Krivoruchka A I Vokin V K Turchaninov |
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| Institution: | (1) Favorskii Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, Irkutsk |
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| Abstract: | According to the results of ab initio calculations employing the HF/6-31G* approach, the isolated 2,2'-dinitrodiphenylamine molecule exists as an sc, sc conformer stabilized by a symmetric intramolecular bifurcated (three-center) hydrogen bond. In protophilic solvents (1,4-dioxane), the conformational equilibrium is also shifted in the direction of this rotational isomer. |
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| Keywords: | bifurcated (three-center) hydrogen bond conformers of 2 2'-dinitrodiphenylamine ab initio calculations |
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