A conformational and vibrational study of CF(3)COSCH(2)CH(3)

Area of Science:

• Physical Chemistry
• Molecular Spectroscopy
• Computational Chemistry

Background:

• Understanding the molecular structure and conformation of organofluorine compounds is crucial for predicting their chemical behavior and applications.
• S-ethyl trifluorothioacetate is a relevant molecule in organic synthesis and materials science.

Purpose of the Study:

• To elucidate the molecular structure and conformational landscape of S-ethyl trifluorothioacetate in the gas phase.
• To compare experimental findings with theoretical predictions for conformational stability.

Main Methods:

• Gas-phase electron diffraction
• Infrared (IR) and Raman spectroscopy
• Ab initio and density functional theory (DFT) quantum chemical calculations

Main Results:

• Two stable conformers, C(s) (anti, anti) and C(1) (anti, gauche), were identified.
• A mixture of 51(3)% anti, anti and 49(3)% anti, gauche conformers was determined by electron diffraction.
• IR and Raman spectra provided evidence for both conformers across different phases.

Conclusions:

• The study successfully characterized the molecular structure and conformational preferences of S-ethyl trifluorothioacetate.
• Experimental and theoretical methods provide complementary insights into the molecule's behavior.
• The conformational equilibrium is influenced by electronic and steric factors, as suggested by energy and NBO analyses.