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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)