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Crystal Structures and Intermolecular Interactions in α $\alpha$ - and β $\beta$ -phosgene.

Sven Ringelband1, Jonathan Pfeiffer1, A Dominic Fortes2

  • 1Institute of Chemistry, University Marburg, Hans-Meerwein-Str. 4, 35043, Marburg, Germany.

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|November 14, 2025
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Summary
This summary is machine-generated.

Variable temperature neutron powder diffraction revealed new crystal structures for alpha- and beta-phosgene. The study details their intermolecular interactions and vibrational modes, offering insights into phosgene

Keywords:
CrystallographyDFT calculationsInelastic neutron scatteringNeutron diffractionPhosgene

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Area of Science:

  • Solid-state chemistry and crystallography.
  • Materials science and condensed matter physics.

Background:

  • Phosgene exists in multiple crystalline forms with distinct structural and electronic properties.
  • Understanding these structures is crucial for predicting reactivity and intermolecular forces.

Purpose of the Study:

  • To elucidate the crystal structures of alpha- and beta-phosgene using neutron diffraction.
  • To investigate the intermolecular interactions and vibrational dynamics of both phosgene phases.
  • To computationally model the interplay of interactions and vibrational mode mixing.

Main Methods:

  • Variable temperature neutron powder diffraction.
  • Quantum chemical calculations (solid-state and gas-phase dimer models).
  • Inelastic neutron scattering spectroscopy.

Main Results:

  • The stable alpha-phosgene structure (I4_1/a) and a new metastable beta-phosgene structure (Cmc2_1) were determined.
  • Both phases exhibit dipole-dipole interactions; alpha-phosgene shows significant sigma-hole interactions.
  • Computational studies revealed complex intermolecular interactions and unusual mixing of vibrational modes (C-Cl stretch and out-of-plane bend) in alpha-phosgene.

Conclusions:

  • The study provides a detailed structural and dynamic characterization of alpha- and beta-phosgene.
  • Intermolecular interactions, including sigma-hole interactions, play a significant role in phosgene crystal structures.
  • Unusual vibrational mode mixing in alpha-phosgene has implications for understanding solid-state dynamics.