CF3CF2N=S(F)CF3: Vibrational spectra and conformational properties

被引：4

作者：

Robles, Norma L. ^{[1
]}

Oberhammer, Heinz ^{[2
]}

Mews, Ruediger ^{[3
]}

Cutin, Edgardo H. ^{[1
]}

机构：

[1] Univ Nacl Tucuman, Fac Bioquim Quim & Farm, Inst Quim Fis, INQUINOA CONICET UNT, RA-4000 San Miguel De Tucuman, Tucuman, Argentina

[2] Univ Tubingen, Inst Phys & Theoret Chem, D-72076 Tubingen, Germany

[3] Univ Bremen, Inst Anorgan & Phys Chem, D-28334 Bremen, Germany

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2014年 / 125卷

关键词：

Vibrational spectroscopy; Quantum chemical calculations; Conformational equilibrium; 1,1,1-Trifluoro-N-(1,1,2,2,2-pentafluoroethyl) methanesulfinimidoyl fluoride; FLUOROFORMYLIMINOSULFUR DIFLUORIDE; MP2; ENERGY; DICHLORIDE; MOLECULES; FLUORIDE; STORAGE;

D O I：

10.1016/j.saa.2014.01.056

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The structural, conformational, and configurational properties of 1,1,1-trifluoro-N-(1,1,2,2,2-pentafluoroethyl) methanesulfinimidoyl fluoride, CF3CF2N=S(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, CF3CF2N=S(F)CF3 might be found in the gas phase as a mixture of a favoured anticlinal form (C-N bond anticlinal with respect to the C S F bisector angle) and a less abundant syn conformer showing C-1 symmetry as well (Delta G degrees approximate to 1.5 kcal mol(-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. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：1 / 6

页数：6

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