A conformational and vibrational study of CF3COSCH2CH3

Maria Eliana Defonsi Lestard, Maria Eugenia Tuttolomondo, Derek A. Wann, Heather E. Robertson, David W. H. Rankin, Aida Ben Altabef

Research output: Contribution to journalArticlepeer-review

Abstract

The molecular structure and conformational properties of S-ethyl trifluorothioacetate, CF3COSCH2CH3, were determined in the gas phase by electron diffraction and vibrational spectroscopy (IR and Raman). The experimental investigations were supplemented by ab initio (Møller Plesset of second order) and density functional theory quantum chemical calculations at different levels of theory. Both experimental and theoretical methods reveal two structures with Cs (anti, anti) and C1 (anti, gauche) symmetries, although there are disagreements about which is more stable. The electron diffraction intensities are best interpreted with a mixture of 51(3)% anti, anti and 49(3)% anti, gauche conformers. This conformational preference was studied using the total energy scheme and the natural bond orbital scheme. In addition, the infrared spectra of CF3COSCH2CH3 are reported for the gas, liquid and solid phases as well as the Raman spectrum of the liquid. Using calculated frequencies as a guide, evidence for both Cs and C1 structures is obtained in the IR spectra. Harmonic vibrational frequencies and scaled force fields have been calculated for both conformers.

Original languageEnglish
Article number214303
Number of pages12
JournalThe Journal of Chemical Physics
Volume131
Issue number21
DOIs
Publication statusPublished - 7 Dec 2009

Keywords

  • GAS-PHASE STRUCTURE
  • QUANTUM-CHEMICAL CALCULATIONS
  • MOLECULAR-ORBITAL METHODS
  • AB-INITIO CALCULATIONS
  • GAUSSIAN-BASIS SETS
  • ELECTRON-DIFFRACTION
  • INTERNAL-ROTATION
  • CRYSTALLINE PHASES
  • ORGANIC-COMPOUNDS
  • THIOESTERS

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