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• W2477606670 abstract "Abstract Conformational composition of the vapor (T = 413(5) K) and the conformer structures of 1,5-naphthalenedisulfonylchloride (1,5-NaphDSC) have been studied by a combined gas-phase electron diffraction and mass spectrometry (GED/MS) method complemented by quantum chemical calculations. According to quantum chemical calculations at DFT/B3LYP/cc-pVTZ and MP2/cc-pVTZ theory levels, the molecule 1,5-NaphDSC possesses four conformers differing mutual orientation of the two SO 2 Cl groups. GED data clearly indicate that only two conformers, whose structures are characterized by deviation of two S Cl bonds from perpendicular position relative to the plane of the naphthalene skeleton (syn-symmetry C 2 and anti-symmetry C i ), are present in vapor at 413 K. The following geometrical parameters of these conformers were obtained from the experiment (A and degrees; uncertainties are in parentheses): r h1 (C H) = 1.098(9), r h1 (C C) = 1.405(3), r h1 (C S) = 1.781(4), r h1 (S O) = 1.426(3), r h1 (S Cl) = 2.056(4), ∠C C S C = 122.9(1), ∠C S S Cl = 101.8(6); C9 C1 S Cl = 71.2(12), C10 C5 S Cl = 71.2(12)-syn conformer; C9 C1 S Cl = 71.2(12), C10 C5 S Cl = −71.2(12) -anti-conformer. The presence of C 9 H n + ions in the mass spectra of naphthalenesulfonyl chlorides, which are absent in the mass spectrum of naphthalene, may be attributed to the weakening of two C C bonds adjacent to the substituent of the naphthalene skeleton. This reflects in the geometric parameters of 1,5-NaphDSC. The barriers to internal rotation of sulfonyl chloride groups were calculated. It is shown that the low-energy syn- and anti-conformers are structurally rigid, in contrast to high-energy conformers with one or two S Cl bonds, lying in the plane of the naphthalene skeleton. The dependence of C1 C2, C S, S Cl bond lengths from SO 2 Cl groups orientation relative to naphthalene skeleton is discussed in terms of NBO-analysis of electron density distribution. The relationship between conformational properties of molecule and some physicochemical characteristics of the 1,5-NaphDSC compound is discussed." @default.
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• W2477606670 date "2017-03-01" @default.
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• W2477606670 title "Molecule 1,5-C10H6(SO2Cl)2 as prototype of conformational properties of naphthalene sulfonyl derivatives" @default.
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• W2477606670 doi "https://doi.org/10.1016/j.molstruc.2016.07.083" @default.
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