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Influence of Internal Angular Arrangement on Pnicogen Bond Strength.

Steve ScheinerMariusz MichalczykWiktor Zierkiewicz
Published in: Inorganic chemistry (2023)
The three Z-X covalent bonds of a ZX 3 unit (Z = P, As, Sb, Bi) are normally arranged in a pyramidal structure. Quantum chemical calculations show that pnicogen bonds (ZBs) to the central Z are weakened if ZX 3 is flattened, as in the opening of an umbrella. The partial closing of the umbrella has the opposite effect of substantially strengthening these ZBs, even amounting to a 2- or 3-fold magnification in certain cases. The strongest such bonds, wherein Sb and Bi are in a strained configuration within a ZO 3 CH model system, have interaction energies of 20 kcal/mol with an NH 3 base. Most of these systems, whether flattened or more pyramidal, are capable of engaging in three ZBs simultaneously, despite a certain amount of negative cooperativity.
Keyphrases
  • density functional theory
  • molecular dynamics
  • room temperature
  • meta analyses
  • monte carlo
  • molecular dynamics simulations
  • systematic review
  • transition metal
  • ionic liquid
  • energy transfer