Conclusions
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1.
According to the data from quantum-chemical calculations, the stability of the nitromethane and toluene molecules in the “orthogonal” and “parallel” conformations is practically the same. The ethylbenzene molecule is more stable in the orthogonal conformations. The 2-nitropropane and cumene molecules are more stable in the parallel conformation. The planar structure is the most favorable for the anions of these compounds.
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2.
The geometric parameters and the charges and the atoms were determined for the most stable structures of the nitromethane, 2-nitropropane, toluene, ethylbenzene, and cumene molecules and anions.
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3.
The methyl groups at the deprotonated C atom increase the stability of the 2-nitropropane, ethylbenzene, and cumene anions.
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Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 2, pp. 361–367, February, 1988.
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Zharova, N.G., Shapiro, I.O., Misurkin, I.A. et al. Quantum-chemical calculation of the geometric and electronic structure of the molecules and anions of nitroalkanes and monoalkylbenzenes. Russ Chem Bull 37, 283–288 (1988). https://doi.org/10.1007/BF00957427
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DOI: https://doi.org/10.1007/BF00957427