Can we predict lattice energy from molecular structure?

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Abstract

By using simply the numbers of occurrences of different atom types as descriptors, a conceptually transparent and remarkably accurate model for the prediction of the enthalpies of sublimation of organic compounds has been generated. The atom types are defined on the basis of atomic number, hybridization state and bonded environment. Models of this kind were applied firstly to aliphatic hydrocarbons, secondly to both aliphatic and aromatic hydrocarbons, thirdly to a wide range of non-hydrogen-bonding molecules, and finally to a set of 226 organic compounds including 70 containing hydrogen-bond donors and acceptors. The final model gives squared correlation coefficients of 0.925 for the 226 compounds in the training set and 0.937 for an independent test set of 35 compounds. The success of such a simple model implies that the enthalpy of sublimation can be predicted accurately without knowledge of the crystal packing. This hypothesis is in turn consistent with the idea that, rather than being determined by the particular features of the lowest-energy packing, the lattice energy is similar for a number of hypothetical alternative crystal structures of a molecule.

Original languageEnglish
Pages (from-to)676-685
Number of pages10
JournalActa Crystallographica. Section B, Structural Science
Volume59
DOIs
Publication statusPublished - Oct 2003

Keywords

  • NORMAL BOILING POINTS
  • SUBLIMATION ENTHALPY
  • HYDROCARBONS
  • CRYSTALS
  • PACKING
  • ADDITIVITY
  • HEATS

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