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Related Experiment Video

Updated: Feb 12, 2026

Contrast-Matching Detergent in Small-Angle Neutron Scattering Experiments for Membrane Protein Structural Analysis and Ab Initio Modeling

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Matrix Isolation and Ab Initio Study on the CHF₃···CO Complex.

Ilya S Sosulin¹, Ekaterina S Shiryaeva¹, Daniil A Tyurin¹

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

The Journal of Physical Chemistry. A

|April 10, 2018

Summary

This summary is machine-generated.

This study investigated fluoroform (CHF3) and carbon monoxide (CO) complexes using computational methods and spectroscopy. The most stable complex, stabilized by C(CO)-H(CHF3) coordination, was identified and its vibrational properties characterized.

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Area of Science:

Physical Chemistry
Computational Chemistry
Spectroscopy

Background:

Intermolecular interactions are crucial for understanding molecular behavior.
Fluoroform (CHF3) and carbon monoxide (CO) are simple molecules with potential for weak interactions.

Purpose of the Study:

To investigate the structure and properties of intermolecular complexes formed between CHF3 and CO.
To compare theoretical predictions with experimental spectroscopic data.

Main Methods:

Ab initio calculations at MP2 and CCSD(T) levels of theory.
Infrared (IR) matrix isolation spectroscopy.
Potential energy surface (PES) exploration.

Main Results:

Five minima were identified on the PES, with the C(CO)-H(CHF3) coordinated complex being the most stable.
Experimental spectroscopy confirmed the presence of the most stable complex in argon and krypton matrices.
Observed vibrational shifts (red-shift of CF3 asymmetric stretch, blue-shifts of C-H and C-O stretches) matched computational predictions.

Conclusions:

The C(CO)-H(CHF3) complex is the dominant species formed between fluoroform and carbon monoxide.
MP2 and CCSD(T) methods provide accurate descriptions of vibrational properties for these weak intermolecular complexes.
Theoretical predictions align well with experimental spectroscopic observations.