Synthesis, spectroscopic and structural properties of CF<inf>3</inf>SO <inf>2</inf>OCCl<inf>3</inf>

Abstract:

Trichloromethyl trifluoromethanesulphonate, CF3SO 2OCCl3, was prepared by quantitative reaction between Ag(CF3SO2O) and BrCCl3. The conformational and structural properties of the gaseous molecule were studied by vibrational spectroscopy (IR (gas, liquid), Raman (liquid) and quantum chemical calculations (DFT and ab initio methods)). Theoretical and experimental vibrational results evidenced the presence of a single conformer with C1 symmetry. This result is in agreement with the adopted geometry of covalent sulphonates. The conformational preference was studied using the total energy scheme and natural bond orbital partition scheme. Additionally, the total potential-energy has been deconvoluted using six fold decomposition in terms of a Fourier-type expansion. © 2010 Elsevier B.V. All rights reserved.

Año de publicación:

2011

Keywords:

• Vibrational spectroscopy
• Natural bond orbital analysis
• DFT calculations
• Internal rotational barrier
• Fourier-type expansion
• ab initio calculations

Fuente:

scopus