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Structural, conformational and vibrational properties of 1,1,1-Trifluoro-N-(1,1,2,2,2-pentafluoroethyl) methanesulfinimidoyl chloride, CF₃CF₂-N=S(Cl)CF₃.

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CF₃CF₂N=S(F)CF₃: vibrational spectra and conformational properties.

Norma L Robles¹, Heinz Oberhammer², Rüdiger Mews³

¹INQUINOA (CONICET-UNT) Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, 4000 Tucumán, Argentina.

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy

|February 19, 2014

Summary

This study investigated the structure of a fluorinated compound using spectroscopy and quantum calculations. It found the compound exists mainly as one form, with a minor second form difficult to detect experimentally.

Keywords:

1,1,1-Trifluoro-N-(1,1,2,2,2-pentafluoroethyl) methanesulfinimidoyl fluoride Conformational equilibrium Quantum chemical calculations Vibrational spectroscopy

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Published on: January 25, 2020

Area of Science:

Inorganic Chemistry
Computational Chemistry
Spectroscopy

Background:

Understanding the structural and conformational properties of highly fluorinated compounds is crucial for predicting their reactivity and applications.
1,1,1-trifluoro-N-(1,1,2,2,2-pentafluoroethyl) methanesulfinimidoyl fluoride (CF3CF2N=S(F)CF3) is a complex molecule with potential industrial relevance.
Experimental spectroscopic data often requires theoretical support for complete structural elucidation.

Purpose of the Study:

To determine the structural, conformational, and configurational properties of CF3CF2N=S(F)CF3.
To investigate the presence and relative stability of different conformers in the gas phase.
To correlate experimental vibrational spectroscopy data with theoretical predictions.

Main Methods:

Experimental vibrational spectroscopy, including Infrared (IR) spectroscopy in the vapor phase and Raman spectroscopy in the liquid phase.
Quantum chemical calculations using B3LYP, MP2, and B3PW91 levels of theory.
Application of 6-311+G(d) and 6-311+G(2df) basis sets for theoretical modeling.

Main Results:

Theoretical calculations suggest the existence of two conformers: a favored anticlinal form and a less abundant syn conformer (ΔG°≈1.5 kcal mol(-1)).
The anticlinal conformer is predicted to be the dominant species in the gas phase.
Vibrational mode shifts between conformers are small, making experimental differentiation challenging.

Conclusions:

The study provides insights into the conformational landscape of CF3CF2N=S(F)CF3, favoring an anticlinal structure.
Experimental detection of the minor syn conformer is difficult due to minimal spectral differences.
Combined spectroscopic and computational approaches are essential for characterizing complex fluorinated molecules.