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Updated: Feb 21, 2026

Isolating Free Carbenes, their Mixed Dimers and Organic Radicals
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Communication: A hydrogen-bonded difluorocarbene complex: Ab initio and matrix isolation study.

Ilya S Sosulin1, Ekaterina S Shiryaeva1, Daniil A Tyurin1

  • 1Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow, Russia.

The Journal of Chemical Physics
|October 9, 2017
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Summary

This study identifies the first hydrogen-bonded complex of dihalocarbene, CF2⋯HF, using advanced computational methods and spectroscopy. Experimental FTIR data confirms the most stable structure predicted by ab initio calculations.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Spectroscopy

Background:

  • Dihalocarbene complexes are crucial in understanding chemical reactions.
  • Investigating the structure and bonding of such complexes provides fundamental insights.

Purpose of the Study:

  • To elucidate the structure and spectroscopic characteristics of CF2⋯HF complexes.
  • To experimentally verify theoretical predictions of complex formation and stability.

Main Methods:

  • Ab initio calculations at the Coupled Cluster Singles Doubles with Perturbative Triples (CCSD(T)) level.
  • Matrix isolation Fourier Transform Infrared (FTIR) spectroscopy.
  • X-ray irradiation of fluoroform in a xenon matrix at cryogenic temperatures (5 K).

Main Results:

  • Three stable CF2⋯HF structures were computationally predicted.
  • The most stable structure involves hydrogen bonding to the carbon atom (interaction energy: 3.58 kcal/mol).
  • FTIR spectra confirmed the primary structure with characteristic vibrational frequencies (e.g., H-F stretching at 3471 cm⁻¹).

Conclusions:

  • The first hydrogen-bonded dihalocarbene complex, CF2⋯HF, has been identified and characterized.
  • Experimental spectroscopic data aligns with theoretical predictions, validating the computational model.
  • The high energy barrier protecting the H⋯C bonded complex suggests its potential role in chemical reactions.