Anomeric Interactions in Pentafluoroethylimidosulfurous Dichloride, CF 3 CF 2 N=SCl 2 : Structural, Conformational and Configurational Properties in the Gaseous and Condensed Phases | Zendy

Robles Norma L. | Zendy; Álvarez Rosa M. S. | Zendy; Cutin Edgardo H. | Zendy; Della Védova Carlos O. | Zendy; Erben Mauricio F. | Zendy; Boese Roland | Zendy; Willner Helge | Zendy; Mews Rüdiger | Zendy

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Anomeric Interactions in Pentafluoroethylimidosulfurous Dichloride, CF 3 CF 2 N=SCl 2 : Structural, Conformational and Configurational Properties in the Gaseous and Condensed Phases

Author(s) -

Robles Norma L.,

Álvarez Rosa M. S.,

Cutin Edgardo H.,

Della Védova Carlos O.,

Erben Mauricio F.,

Boese Roland,

Willner Helge,

Mews Rüdiger

Publication year - 2007

Publication title -

european journal of inorganic chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.667

H-Index - 136

eISSN - 1099-0682

pISSN - 1434-1948

DOI - 10.1002/ejic.200601156

Subject(s) - chemistry , natural bond orbital , raman spectroscopy , monoclinic crystal system , crystallography , crystal structure , x ray crystallography , bond length , infrared spectroscopy , diffraction , computational chemistry , density functional theory , physics , organic chemistry , optics

The structural, conformational, and configurational properties of pentafluoroethylimidosulfurous dichloride (CF 3 CF 2 N=SCl 2 ) 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]. CF 3 CF 2 N=SCl 2 exists in the liquid phase as a single ( Z ) form (C–N bond synperiplanar with respect to the Cl–S–Cl plane; C 1 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, P 2 1 / 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. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)

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