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首页> 外文期刊>Zeitschrift fur Anorganische und Allgemeine Chemie >Bis(methanesulfonyl) peroxide, CH_3S(O)_2OOS(O) _2CH_3: Spectroscopic, structural, and thermal properties
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Bis(methanesulfonyl) peroxide, CH_3S(O)_2OOS(O) _2CH_3: Spectroscopic, structural, and thermal properties

机译：双（甲磺酰基）过氧化物CH_3S（O）_2OOS（O）_2CH_3：光谱，结构和热性质

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摘要

Bis(methanesulfonyl)peroxide, CH_3S(O)_2OOS(O) _2CH_3, was fully characterized by NMR, UV, and vibrational spectroscopy (ATR, matrix IR, and Raman), mass spectrometry, single-crystal X-ray diffraction, and DFT calculations. Three gauche conformers were theoretically predicted, and probably due to the stabilization of intramolecular hydrogen bonding interactions the G~+G~- conformer was found to be most stable. G~(+/-) designates anticlock/clockwise rotation around the O-S bonds at either end of the O-O linkage. Evidence for this most stable conformer was found for the matrix-isolated molecules. Two other conformers G~+G~+ and G~-G~- were calculated to be 9.0 and 4.0 kJ·mol~(-1) higher in energy at the B3LYP/6-311++G(d,p) level of theory. In the crystal structure of CH _3S(O)_2OOS(O)_2CH_3 [monoclinic, P2_1/c, a = 8.1214(17) ?, b = 8.9443(19) ?, c = 10.298(2) ?, α = γ = 90°, β = 110.815(4)°] the less stable G~-G~- conformer is stabilized due to strong intermolecular interactions. The crystalline solid explodes at 79 °C with a large enthalpy release of 266 kJ·mol~(-1) as determined by differential scanning calorimetry (DSC).
机译：双（甲磺酰基）过氧化物CH_3S（O）_2OOS（O）_2CH_3通过NMR，UV和振动光谱法（ATR，基质IR和拉曼光谱），质谱，单晶X射线衍射和DFT进行了全面表征计算。从理论上预测了三个gauche构象异构体，可能是由于分子内氢键相互作用的稳定，因此G〜+ G〜-构象异构体最稳定。 G〜（+/-）表示围绕O-O连杆两端的O-S键逆时针旋转。对于基质分离的分子，发现了这种最稳定的构象异构体的证据。计算出另外两个构象异构体G〜+ G〜+和G〜-G〜-在B3LYP / 6-311 ++ G（d，p）能级上分别高9.0和4.0 kJ·mol〜（-1）理论。在CH _3S（O）_2OOS（O）_2CH_3的晶体结构中，[单斜晶系，P2_1 / c，a = 8.1214（17），b = 8.9443（19），c = 10.298（2），α=γ= 90°，β= 110.815（4）°]，由于强烈的分子间相互作用，不稳定的G〜-G〜-构象异构体得以稳定。通过差示扫描量热法（DSC）测定，结晶固体在79°C爆炸，焓释放较大，为266 kJ·mol〜（-1）。

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