Anomeric Interactions in N-Pentafluoroethyl Sulfurdichloride Imide; CF3CF2N=SCl2: Structural, Conformational and Configurational Properties in the Gaseous and Condensed Phases

ROBLES, N.L.; ROSA MARIA SUSANA ALVAREZ; CUTIN, E.; ERBEN,; BOESE,; WILLNER,; MEWS,R.; DELLA VEDOVA, C.

European Journal of Inorganic Chemistry

Wiley-VCH Verlag

Año: 2007 p. 3535 - 3542

The structural, conformational, and configurational properties of pentafluoroethylimidosulfurous dichloride (CF3CF2N=SCl2) have been studied by vibrational spectroscopy [IR (vapor) and Raman (liquid)] and quantum chemical calculations [HF, B3LYP and MP2 approximations using the 6-311+G(d) and 6-311+G(2df) basis sets]. CF3CF2N=SCl23CF2N=SCl2) have been studied by vibrational spectroscopy [IR (vapor) and Raman (liquid)] and quantum chemical calculations [HF, B3LYP and MP2 approximations using the 6-311+G(d) and 6-311+G(2df) basis sets]. CF3CF2N=SCl23CF2N=SCl2 exists in the liquid phase as a single (Z) form (C–N bond synperiplanar with respect to the Cl–S–Cl plane; C1 symmetry). The structure was also determined by X-ray diffraction analysis of a single crystal grown in situ at low temperature. The crystalline solid at 159 K (monoclinic, P21/c, a = 5.2466(10), b = 15.376(3), c = 18.730(3) Å, β = 96.391(3)°, Z = 8) consists of two crystallographically inequivalent (Z) forms. The results are discussed in terms of both hyperconjugative electronic effects and of natural bond orbital (NBO) calculations. analysis of a single crystal grown in situ at low temperature. The crystalline solid at 159 K (monoclinic, P21/c, a = 5.2466(10), b = 15.376(3), c = 18.730(3) Å, β = 96.391(3)°, Z = 8) consists of two crystallographically inequivalent (Z) forms. The results are discussed in terms of both hyperconjugative electronic effects and of natural bond orbital (NBO) calculations. 5.2466(10), b = 15.376(3), c = 18.730(3) Å, β = 96.391(3)°, Z = 8) consists of two crystallographically inequivalent (Z) forms. The results are discussed in terms of both hyperconjugative electronic effects and of natural bond orbital (NBO) calculations. 8) consists of two crystallographically inequivalent (Z) forms. The results are discussed in terms of both hyperconjugative electronic effects and of natural bond orbital (NBO) calculations. The results are discussed in terms of both hyperconjugative electronic effects and of natural bond orbital (NBO) calculations.Z) form (C–N bond synperiplanar with respect to the Cl–S–Cl plane; C1 symmetry). The structure was also determined by X-ray diffraction analysis of a single crystal grown in situ at low temperature. The crystalline solid at 159 K (monoclinic, P21/c, a = 5.2466(10), b = 15.376(3), c = 18.730(3) Å, β = 96.391(3)°, Z = 8) consists of two crystallographically inequivalent (Z) forms. The results are discussed in terms of both hyperconjugative electronic effects and of natural bond orbital (NBO) calculations. analysis of a single crystal grown in situ at low temperature. The crystalline solid at 159 K (monoclinic, P21/c, a = 5.2466(10), b = 15.376(3), c = 18.730(3) Å, β = 96.391(3)°, Z = 8) consists of two crystallographically inequivalent (Z) forms. The results are discussed in terms of both hyperconjugative electronic effects and of natural bond orbital (NBO) calculations. 5.2466(10), b = 15.376(3), c = 18.730(3) Å, β = 96.391(3)°, Z = 8) consists of two crystallographically inequivalent (Z) forms. The results are discussed in terms of both hyperconjugative electronic effects and of natural bond orbital (NBO) calculations. 8) consists of two crystallographically inequivalent (Z) forms. The results are discussed in terms of both hyperconjugative electronic effects and of natural bond orbital (NBO) calculations. The results are discussed in terms of both hyperconjugative electronic effects and of natural bond orbital (NBO) calculations.C1 symmetry). The structure was also determined by X-ray diffraction analysis of a single crystal grown in situ at low temperature. The crystalline solid at 159 K (monoclinic, P21/c, a = 5.2466(10), b = 15.376(3), c = 18.730(3) Å, β = 96.391(3)°, Z = 8) consists of two crystallographically inequivalent (Z) forms. The results are discussed in terms of both hyperconjugative electronic effects and of natural bond orbital (NBO) calculations. analysis of a single crystal grown in situ at low temperature. The crystalline solid at 159 K (monoclinic, P21/c, a = 5.2466(10), b = 15.376(3), c = 18.730(3) Å, β = 96.391(3)°, Z = 8) consists of two crystallographically inequivalent (Z) forms. The results are discussed in terms of both hyperconjugative electronic effects and of natural bond orbital (NBO) calculations. 5.2466(10), b = 15.376(3), c = 18.730(3) Å, β = 96.391(3)°, Z = 8) consists of two crystallographically inequivalent (Z) forms. The results are discussed in terms of both hyperconjugative electronic effects and of natural bond orbital (NBO) calculations. 8) consists of two crystallographically inequivalent (Z) forms. The results are discussed in terms of both hyperconjugative electronic effects and of natural bond orbital (NBO) calculations. The results are discussed in terms of both hyperconjugative electronic effects and of natural bond orbital (NBO) calculations.