Genetic Algorithm for Predicting Structures and Properties of Molecular Aggregates in Organic Substances

Abstract

A genetic algorithm for predicting the structures and properties of molecular aggregates in organic substances is proposed. It has been used for modeling the most probable dimers and trimers existing in 137 organic liquids. It has been shown that the geometric and energetic features of modeled aggregates agree with known data. The energy of aggregation correlates with the enthalpy of evaporation of substances. The dependence of the energetic and geometric features of aggregates on the chemical nature of their constituent molecules is discussed.

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Grishina, M.A., Bartashevich, E.V., Potemkin, V.A. et al. Genetic Algorithm for Predicting Structures and Properties of Molecular Aggregates in Organic Substances. Journal of Structural Chemistry 43, 1040–1044 (2002). https://doi.org/10.1023/A:1023663115138

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Keywords

  • Physical Chemistry
  • Evaporation
  • Enthalpy
  • Inorganic Chemistry
  • Genetic Algorithm