CF₃CF₂NS(F)CF₃: Vibrational spectra and conformational properties

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• 作者：Norma L. Robles^a ; Heinz Oberhammer^b ; Rü ; diger Mews^c ; Edgardo H. Cutin^a ; ^{cutin@fbqf.unt.edu.ar" class="auth_mail}
• 关键词：Vibrational spectroscopy ; Quantum chemical calculations ; Conformational equilibrium ; 1 ; 1 ; 1-Trifluoro-N-(1 ; 1 ; 2 ; 2 ; 2-pentafluoroethyl) methanesulfinimidoyl fluoride
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：5 May, 2014
• 年：2014
• 卷：125
• 期：Complete
• 页码：1-6
• 全文大小：995 K

文摘

The structural, conformational, and configurational properties of 1,1,1-trifluoro-N-(1,1,2,2,2-pentafluoroethyl) methanesulfinimidoyl fluoride, CF₃CF₂NS(F)CF₃ have been studied by vibrational spectroscopy [IR (vapor) and Raman (liquid)] and quantum chemical calculations [B3LYP, MP2 and B3PW91 levels of theory (using the 6-311+G(d) and 6-311+G(2df) basis sets). According to these theoretical approximations, CF₃CF₂NS(F)CF₃ might be found in the gas phase as a mixture of a favoured anticlinal form (CN bond anticlinal with respect to the CSF bisector angle) and a less abundant syn conformer showing C₁ symmetry as well (螖G掳 鈮?#xA0;1.5 kcal mol^{鈭?/sup>1). However, corresponding vibrational modes for these conformers show only small shifts which would not allow confidently detecting the rather small contribution of this second form in the experimental spectra.}