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November 10, 2025The Journal of Physical Chemistry AOpen Access

Studying the Hemibond: High-Level Ab Initio Calculations on Complexes of Atomic Fluorine with Halogenated Organic Molecules

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Authors

GBGötz Bucher

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Overview

High-level analysis reveals significant charge transfer and bonding strengths in complexes of atomic fluorine with halogenated compounds like methyl iodide and chlorofluorocarbons.

Key Points

  • Significant charge transfer observed in complexes with methyl iodide, indicating stronger bonding interactions.
  • Bonding strengths range substantially, with values like 19.6 kcal mol-1 for methyl iodide and negligible for carbon tetrafluoride.
  • Analysis utilized high-level ab initio methods, specifically CCSD(T), to understand bonding characteristics.
  • Results highlight potential reactivity and bonding types, informing future studies on similar organohalogen systems.

Cite This Study

Götz Bucher (2025) studied this question.

synapsesocial.com/papers/69253a1ec0ce034ddc356eb9https://doi.org/10.1021/acs.jpca.5c05917
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