Molecular Structures and Conformations of Some Thioperoxides RS-OR': Experiment and Theory

机译：巯基过氧化物RS-OR'的分子结构和构象：实验和理论

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All peroxides RO-OR' and disulfanes RS-SR', whose gas phase structures are known, possess gauche structures and most of them possess dihedral angles between 80° and 120°. Thioperoxides of the type RS-OR' are much less stable than peroxides and disulfanes and very little is known about their structural properties. Sulfenic acid, HSOH, dimethoxysulfane, CH_3OSOCH_3 and dimethoxydisulfane, CH_3OSSOCH_3, possess gauche structures with dihedral angles between 75° and 90°. A combination of vibrational spectroscopy, gas electron diffraction and quantum chemical calculations results for trifluoromethanesulfenyl acetate, CF_3S-OC(O)CH_3, and for trifluoromethanesulfenyl trifluoroacetate, CF_3S-OC(O)CF_3, in a mixture of two conformers with the prevailing component possessing gauche structure. The minor form (18(5)% and 11(5)%, respectively) possesses an unexpected trans structure around the S-O bond. The C=O bond of the acetyl group is oriented syn with respect to the S-O bond in both conformers. A similar experimental and theoretical study of S-(fluoroformyl)O-(trifluoroacetyl)thioperoxide, FC(O)S-OC(O)CF_3, results also in a mixture of two conformers. In this thioperoxide, however, both conformers possess gauche structure around the S-O bond and differ only by the orientation of the FC(O) group (C=O bond syn or anti with respect to the S-O bond).

机译：所有已知具有气相结构的过氧化物RO-OR'和二硫化物RS-SR'均具有薄纱状结构，且大多数具有80°至120°的二面角。 RS-OR'型的硫过氧化物的稳定性比过氧化物和二硫醚差得多，对其结构性质的了解很少。亚硫酸，HSOH，二甲氧基亚砜，CH_3OSOCH_3和二甲氧基二硫，CH_3OSSOCH_3，具有网状结构，二面角在75°至90°之间。振动光谱法，气体电子衍射法和量子化学计算结果相结合，得到了两个构象异构体的混合物，其中三氟甲硫基乙酸酯CF_3S-OC（O）CH_3和三氟甲硫基三氟乙酸酯CF_3S-OC（O）CF_3薄纱结构。次要形式（分别为18（5）％和11（5）％）在S-O键周围具有意外的反式结构。在两个构象异构体中，乙酰基的C ＝ O键相对于S-O键为syn取向。 S-（氟甲酰基）O-（三氟乙酰基）硫代过氧化物FC（O）S-OC（O）CF_3的相似实验和理论研究也产生了两种构象异构体的混合物。然而，在该硫代过氧化物中，两个构象异构体在S-O键周围均具有纱网结构，并且仅FC（O）基团的取向不同（相对于S-O键，C ＝ O键为顺式或反式）。

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《Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A》|2005年|P.292-294|共3页
会议地点 Loutraki(GR)
作者
Areti Kosma; Sonia E. Ulic; Carlos O. Della Vedova; Heinz Oberhammer;
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作者单位

Institut fuer Physikalische und Theoretische Chemie, Universitaet Tuebingen, D-72076, Tuebingen, Germany;

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原文格式 PDF
正文语种 eng
中图分类计算数学的应用;
关键词
thioperoxides; conformational properties; matrix-infrared spectroscpy; gas electron diffraction; quantum chemical calculations;

机译：硫代过氧化物构象性质基质红外光谱气相电子衍射量子化学计算;

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4. Molecular Structures and Conformations of Some Thioperoxides RS-OR': Experiment and Theory [C] . Areti Kosma, Sonia E. Ulic, Carlos O. Della Vedova, Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A . 2005

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Molecular Structures and Conformations of Some Thioperoxides RS-OR': Experiment and Theory

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