Bis(methyldiphenylsilyl)-trisulfan | 107887-27-4

• 分子结构分类: 有机化合物 - 有机金属化合物 - 有机类金属化合物
• 英文名称: Bis(methyldiphenylsilyl)-trisulfan
• CAS: 107887-27-4
• 化学式: C₂₆H₂₆S₃Si₂
• 分子量: 490.861
• InChiKey: WZQCPEACQJOTEQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  31.0
• 可旋转键数：
  8.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  Bis(methyldiphenylsilyl)-trisulfan 、 三氟乙酸 在 H₂O 作用下， 以 氯仿 为溶剂， 生成 hydrogen trisulfide
  参考文献：
  名称：

  Discovery of trans-hydrogen trisulfide

  摘要：

  trans(+synclinal(sc), +synclinal(sc))-H2S3 (1) has been detected and characterized in a mixture of 1 and cis(+sc,-sc)-H2S3 (2) employing millimeter wave and infrared Fourier transform spectroscopy together with ab initio calculations. In the millimeter wave spectrum the identification has been confirmed by the detection of several Q-branches with J structures that exhibit the typical intensity alternation of 3:1 for all those lines for which the asymmetry splitting can be observed. The intensity alternation is characteristic for asymmetric top rotors with C2-rotational symmetry, which for 1 is aligned to the b-inertial axis. The rotational constants (MHz) are as follows: 1 (trans), A = 14098.89744 (42); B = 2750.15137 (15); C = 2371.69779 (14); 2 (cis), A = 14103.20962 (25); B = 2752.75945 (11); C = 2373.86989 (12). Gas-phase infrared spectra of H2S3 have been recorded at medium resolution Fourier transform spectroscopy. Both MP2/TZ+P and QCISD/TZ+P calculations suggest that 1 is 0.25 kcal/mol (87 cm-1) more stable than 2, which is in agreement with experimental results. The stability of 1 and 2 results from anomeric delocalization of sulfur lone pair electrons where the energy difference between the two conformations is caused by a more favorable alignment of SH bond dipole vectors in 1. The calculated barrier to internal rotation from 1 to 2 is 8.3 kcal/mol (2900 cm-1). Calculated dipole moments and infrared spectra agree with experimental results.

  DOI：

  10.1021/j100145a015
• 作为产物：
  描述：

  Natrium-methyldiphenylthiosilanolat 在 二氯化硫 作用下， 以 甲苯 为溶剂， 以78%的产率得到Bis(methyldiphenylsilyl)-trisulfan
  参考文献：
  名称：

  Hahn, Josef; Altenbach, Klaus, Zeitschrift fur Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, 1986, vol. 41, # 6, p. 675 - 679

  摘要：

  DOI：