(34)sulfur dioxide | 13827-33-3

• 分子结构分类: 无机化合物 - 均质非金属化合物 - 其他非金属有机物
• 英文名称: (34)sulfur dioxide
• 英文别名: [34S]sulfur dioxide
• CAS: 13827-33-3
• 化学式: O₂S
• 分子量: 65.9988
• InChiKey: RAHZWNYVWXNFOC-YZRHJBSPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.67
• 重原子数：
  3.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  34.14
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  (34)sulfur dioxide 生成
  参考文献：
  名称：

  Stewart, D. W.; Cohen, K., Journal of Chemical Physics, 1910, vol. 8, p. 904 - 907

  摘要：

  DOI：
• 作为产物：
  描述：

  sulfur-S(34) 、 氧气 生成 (34)sulfur dioxide
  参考文献：
  名称：

  Assignment of transverse optical—longitudinal optical modes in the vibrational spectrum of solid sulphur dioxide

  摘要：

  A recently proposed radically different set of assignments for the infrared and Raman spectra for solid sulphur dioxide have been assessed and rejected because of the misinterpretation of the origin of the lifting of the degeneracy for TO-LO mode pairs in non-centric crystals. The assessment was based on Raman depolarization measurements for oriented single crystals, well established isotope shift values, natural isotope abundance data and Raman measurements with S-34-enriched sulphur dioxide. The reassigned values are consistent with those previously accepted. The assignment of weak peaks due to small concentrations of isotopically different molecules (self-impurities) has been shown to be unexpectedly complicated due to intermolecular coupling between vibrational modes of isotopically different molecules. In the nu-2 region of the spectrum the expected band due to the (SO2)-S-34 impurity remained invisible even in S-34-enriched samples. In the nu-1 and nu-3 regions the relative intensity of the band due to (SO2)-S-34 was anomalously large due to intermolecular coupling.

  DOI：

  10.1016/0584-8539(91)80109-v

文献信息

• Bidentate Sulfur Dioxide Complexes of Scandium, Yttrium, and Lanthanum Difluorides
  作者：Rui Wei、Xiuting Chen、Yu Gong

  DOI：10.1021/acs.inorgchem.9b00365

  日期：2019.4.15

  The SO2 complexes of scandium, yttrium, and lanthanum difluorides [MF2(O2S)] were prepared via the reactions of laser-ablated metal atoms and SO2F2 upon UV–vis irradiation in cryogenic matrixes. The presence of bidentate SO2 ligand in the products was demonstrated by the characteristic infrared absorptions as well as isotopic frequency ratios from both S18O2F2 and 34SO2F2 experiments and is further

  via ，钇和二氟化镧[MF 2（O 2 S）]的SO 2配合物是通过激光烧蚀的金属原子与SO 2 F 2在低温基质中的紫外线可见光反应制得的。S 18 O 2 F 2和34 SO 2 F 2实验的特征红外吸收以及同位素频率比证明了产品中双齿SO 2配体的存在，并得到DFT计算的进一步支持。预测所有三个产物分子均具有非平面C 2v具有对称性，SO 2配体通过两个氧与金属中心键合。所计算的SO键长，并连接SO的拉伸频率2的方法那些SO的2 -从金属中心的电子转移至1π*轨道的SO的结果2从接合分析的结果，在一致。基于DFT计算，氟从SO 2 F 2转移至金属中心以形成MF 2（O 2 S）络合物的过程是高度放热的。尽管建议以MF（O 2SF）被认为是稳定的，但在实验中未观察到，可能是由于低能量垒进一步异构化为MF 2（O 2 S）。
• Production and trapping of HOSO2 from the gaseous reaction OH+SO2: the infrared absorption of HOSO2 in solid argon
  作者：Yu-Ping Kuo、Bing-Ming Cheng、Yuan-Pern Lee

  DOI：10.1016/0009-2614(91)90067-j

  日期：1991.2

  and condensed onto a CsI window maintained at 12 K. In the infrared spectrum of the matrix, absorption lines at 3539.8, 1309.2, 1097.2, 759.3 and (with less certainty) 1296.2 cm−1 have been assigned to HOSO2 on the basis of 34S- and 2H-isotopic shifts. When O2 was present in the flow reactor, HOSO2 became undetectable, whereas HO2 and SO3 were identified.

  HOSO 2已经被OH与SO反应中在300K下的气态排出流sustem产生在Ar下的2-5乇2。采样流动反应器中的一小部分气体混合物，并将其冷凝至保持在12 K的CsI窗口上。在基质的红外光谱中，吸收线为3539.8、1309.2、1097.2、759.3和（不确定性较高）1296.2 cm -1已根据34 S和2 H同位素位移分配给HOSO 2。当流动反应器中存在O 2时，HOSO 2变得不可检测，而HO 2和SO 3被鉴定。
• OMS, OM(η²-SO), and OM(η²-SO)(η²-SO₂) Molecules (M = Ti, Zr, Hf): Infrared Spectra and Density Functional Calculations
  作者：Xing Liu、Xuefeng Wang、Qiang Wang、Lester Andrews

  DOI：10.1021/ic3008987

  日期：2012.7.2

  Infrared spectra of the matrix isolated OMS, OM(η2-SO), and OM(η2-SO)(η2-SO2) (M = Ti, Zr, Hf) molecules were observed following laser-ablated metal atom reactions with SO2 during condensation in solid argon and neon. The assignments for the major vibrational modes were confirmed by appropriate S18O2 and 34SO2 isotopic shifts, and density functional vibrational frequency calculations (B3LYP and BPW91)

  基质分离OMS，OM（η的红外光谱2 -SO）和OM（η 2 -SO）（η 2 -SO 2）（M =钛，锆，铪）观察分子以下的激光烧蚀的金属原子反应在固体氩气和氖气中冷凝时，用SO 2与SO 2混合。通过适当的S 18 O 2和34 SO 2同位素位移以及密度函数振动频率计算（B3LYP和BPW91），确认了主要振动模式的分配。接合在初始OM（η 2 -SO）反应产物，并在OM（η 2 -SO）（η 2 -SO 2讨论了具有不寻常手性结构的加合物分子。
• End-On Oxygen-Bound Sulfur Monoxide Complex of Titanium Oxyfluoride
  作者：Rui Wei、Xiuting Chen、Yu Gong

  DOI：10.1021/acs.inorgchem.9b01880

  日期：2019.9.3

  The end-on oxygen-bound sulfur monoxide (SO) complex of titanium oxyfluoride [OTiF2(η1-OS)] was prepared via the isomerization of a bidentate sulfur dioxide complex of titanium difluoride [TiF2(O2S)] under UV–vis irradiation in cryogenic matrixes. IR spectroscopy in combination with 18O and 34S isotopic substitutions and density functional theory calculations were employed to identify the product structures

  端上与氧结合的一氧化硫（SO）复合物钛氟氧化物的[OTIF 2（η 1 -OS）]通过二齿二氧化硫复合物钛二氟异构化制得[的TiF 2（O 2 S）]下低温基质中的紫外线可见辐射。红外光谱结合18 O和34 S同位素取代以及密度泛函理论计算来确定产物的结构和反应机理。根据实验和理论结果，所述OTIF 2（η 1-OS）配合物的特征是具有三重态基态，与氧结合的SO配体的特征与中性双原子SO分子相似。它比更稳定的硫结合OTIF 2（η 1 -SO）异构体由约15.0千卡/摩尔，但比的TiF稳定少2（O 2 14.4 S）前体千卡/摩尔在B3LYP水平。OTIF的形成2（η 1 -OS）涉及的TiF的S-O键的裂解2（O 2 S）与25.6千卡/摩尔的能量势垒。
• Infrared matrix isolation studies of complexes between water and sulfur dioxide: Identification and structure of the 1:1, 1:2, and 2:1 species
  作者：A. Schriver、L. Schriver、J.P. Perchard

  DOI：10.1016/0022-2852(88)90014-8

  日期：1988.1

  electron donor. The 1:2 complex can be considered as resulting from the fixation of one SO2 molecule on the 1:1 complex, with formation of one hydrogen bond (OS)O…HO. The spectrum of the water molecules in the 2:1 complex is better interpreted as occurring from a water dimer engaged in a cyclic structure through formation of one hydrogen bond and one charge transfer interaction O…S with SO2.

  摘要 本文报道了氩和氮基质中水和二氧化硫的 1:1、1:2 和 2:1 复合物的红外光谱。水（HDO、D2O）和二氧化硫（34SO2、S18O16O、S18O2）的同位素替代允许基于力场计算为三种配合物提出合理的结构。在 1:1 配合物中，相互作用是电荷转移型的，氧原子起到电子供体的作用。1:2 复合物可以被认为是由一个 SO2 分子固定在 1:1 复合物上，形成一个氢键 (OS)O…HO 的结果。2:1 复合物中水分子的光谱可以更好地解释为从参与环状结构的水二聚体通过形成一个氢键和一个电荷转移相互作用 O…S 与 SO2 产生的。