Entropic bond descriptors from separated output-reduced communication channels in atomic orbital resolution

Abstract

Communication Theory of Chemical Bond (CTCB) in atomic orbital resolution is used to define entropic bond orders of diatomic molecular fragments. Partial communication channels for separated information flows from atomic centers and two alternative output-reducion schemes with their entropic descriptors are proposed. Also two types of information that can be transmitted through communication system are identified: information about molecular electron occupations and information about bonding shares of atomic orbitals. The former is used to evaluate an average number of electrons engaged in bond forming process while the latter provides information about electron localization in chemical bond. Calculated entropic bond orders and their IT-covalency and IT-ionicity components are in good agreement with both chemical intuition and MO theory predictions.

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Correspondence to Janusz Mrozek.

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Open Access This is an open access article distributed under the terms of the Creative Commons Attribution Noncommercial License (https://creativecommons.org/licenses/by-nc/2.0), which permits any noncommercial use, distribution, and reproduction in any medium, provided the original author(s) and source are credited.

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Szczepanik, D., Mrozek, J. Entropic bond descriptors from separated output-reduced communication channels in atomic orbital resolution. J Math Chem 49, 562–575 (2011). https://doi.org/10.1007/s10910-010-9763-6

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Keywords

  • Bond order
  • Communication channel
  • Information scattering
  • Covalency
  • Ionicity