Structure and Conformational Properties of N-Pentafluorosulfur(sulfuroxide difluoride imide) SF 5 NS(O)F 2 : Vibrational Analysis, Gas Electron Diffraction, and Quantum Chemical Calculations

Abstract

The molecular structure and conformational properties of N- pentafluorosulfur(sulfuroxide difluoride imide), SF5N=S(O)F2, have been studied by vibrational spectra (IR(gas) and Raman(liquid)), by gas electron diffraction (GED) and by quantum chemical calculations (MP2 and B3LYP with (6-31G(d) and 6-311+G(2df) basis sets). According to GED the prevailing conformer possesses a syn structure (N-SF5 bond synperiplanar with respect to the bisector of the SF2 group). Splitting of the symmetric N=S=O stretching vibration in gas and liquid spectra demonstrates the presence of a second conformer (11(5)%) with anticlinal orientation of the N-SF5 bond according to quantum chemical calculations. The geometric structure, conformational properties and vibrational frequencies are well reproduced by quantum chemical calculations.