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Force fields of halide-substituted methane derivatives

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Abstract

The paper describes methods for determining the force fields of large sets of molecules which share the common property that in their constituent groups of molecules the equivalent force constants always change monotonically with the properties of substituent atoms belonging to the same subgroup of the periodic table. The force fields of the CH4−nXn (n=0–4, X=F, Cl, Br, I) molecules of the methane series are obtained. The applications of these force fields are discussed. In particular, they can serve as a basis for a data bank of the force fields of fragments suitable for constructing the force fields of more complex molecules.

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Authors
  1. É. N. Yurchenko
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Additional information

Russian Scientific Center “Applied Chemistry”, St. Petersburg. Translated fromZhurnal Strukturnoi Khimii, Vol. 37, No. 2, pp. 250–256, March–April, 1996.

Translated by I. Izvekova

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Yurchenko, É.N. Force fields of halide-substituted methane derivatives. J Struct Chem 37, 217–223 (1996). https://doi.org/10.1007/BF02591050

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  • DOI: https://doi.org/10.1007/BF02591050

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