sulfanylmethanethione | 59348-27-5

• 分子结构分类: 有机化合物 - 碳氢化合物衍生物
• 英文名称: sulfanylmethanethione
• CAS: 59348-27-5
• 化学式: CHS₂
• 分子量: 77.1509
• InChiKey: DWQCPNJOQDFOCX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  3
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  33.1
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  硫化氢 、 sulfanylmethanethione 生成 二硫化碳 、 sulphonium
  参考文献：
  名称：

  Proton affinities and cluster ion stabilities in CO₂ and CS₂. Applications in Martian ionospheric chemistry

  摘要：

  Thermodynamic values for the reaction CO2H++CH4?CH5+ +CO2 were measured by pulsed high pressure mass spectrometry as ΔH°=−2.8 kcal/mole, ΔS°=−2.4 e.u.; for CS2H+ +H2O?H3O++CS2 as ΔH°=−2.3 kcal/mole, ΔS°=−7.7 e.u.; and for CS2H++H2S?H3S++CS2 as ΔH°=−7.6 kcal/mole, ΔS°=−9.6 e.u. The proton affinities of CO2 and CS2 are found to be 124.0 and 166.6 kcal/mole, respectively. The large entropy changes in the reactions involving CS2 are explained by a nonlinear CS2H+ ion. Stabilities of cluster ions, i.e., −ΔH° for the ion–molecule association reactions leading to the cluster ions were measured (in kcal/mole) as follows: For radical ions: CO2+⋅CO2, 16.2; CO2+⋅2CO2, 6.0; CS2+⋅CS2, 21.9; S2+⋅CS2, 21.9. For protonated, even-electron ions: CO2H+⋅CO2, 20.1; CS2H+CS2, 11.1; H3O+⋅CO2, 14.4. The stability of CO2H+⋅CO2 is unusually high for a small protonated cluster ion and indicates significant hydrogen bonding in this ion. Entropies of association were found in the range −17 to −26 e.u. Limits for the stabilities of O2+⋅nCO2 (n=1–3) were also established. The application of these results in Martian ionospheric chemistry is discussed.

  DOI：

  10.1063/1.433706
• 作为产物：
  描述：

  二硫化碳 、 ethyl cation 以 gas 为溶剂， 生成 乙烯 、 sulfanylmethanethione
  参考文献：
  名称：

  H 2 O和CS 2相对于C 2 H 4的质子亲和力的确定

  摘要：

  正向和反向速率系数的质子转移反应Ç 2 ħ 5 + + H 2 ö⇌ç 2 ħ 4 + H 3 ö +，C 2 H ^ 5 + + CS 2 ⇌ç 2 ħ 4 + CS 2 ħ +和CS 2 H + + H 2 O⇌CS 2 + H 3 O +对于这些反应中的第一个，在295 K和480 K以及210 K处测得的γ值。焓和熵变化的值已从van't Hoff图获得。发现熵变化与根据旋转和平移分配函数的比率计算出的值非常一致。以质子对C 2 H 4的质子亲和力（PA）为162.6±0.5 kcal mol -1为参考，我们得出PA（H 2 O）= 165.1±0.7和PA（CS 2）= 162.9±0.7 kcal mol -1。

  DOI：

  10.1016/0009-2614(88)80290-2

文献信息

• Reactions of CO2 +, CO2CO2 + and H2O+ ions with various neutral molecules
  作者：Asit B. Rakshit、Peter Warneck

  DOI：10.1039/f29807601084

  日期：——

  A drift chamber mass spectrometer apparatus was used to determine products and rate coefficients at 300 K for reactions of CO2+, CO2CO2+ and H2O+ with H2, CH4, SO2, O2, C2H2, C2H4, COS, CS2, NH3, NO2 and NO. Charge transfer is the predominant reaction channel in most cases. Reaction efficiencies are discussed by comparison with rate coefficients calculated from the capture mechanism according to averaged

  使用漂移室质谱仪设备确定在300 K下CO 2 +，CO 2 CO 2 +和H 2 O +与H 2，CH 4，SO 2，O 2，C 2 H反应的产物和速率系数2，C 2 H 4，COS，CS 2，NH 3，NO 2和不。在大多数情况下，电荷转移是主要的反应通道。通过与根据平均偶极子定向理论从捕获机制计算出的速率系数进行比较，讨论了反应效率。
• Measurements of the dissociative recombination coefficients for several polyatomic ion species at 300 K
  作者：Nigel G. Adams、David Smith

  DOI：10.1016/0009-2614(88)87081-7

  日期：1988.2

  The dissociative recombination coefficients, α, have been measured at 300 K for several polyatomic positive ion species using a flowing afterglow/Langmuir probe (FALP) apparatus. The α range from 1.1 × 10−7 cm3 s−1 for H2F+ to 2.2 × 10−6 cm3 s−1 for the clustered species H+(CH3OH)3. Several of the ionic species included in this study are considered to be involved in the synthesis of interstellar molecules

  使用流动的余辉/ Langmuir探针（FALP）装置，对几种多原子正离子物种在300 K下测量了离解重组系数α。对于H 2 F +，α的范围为1.1×10 -7 cm 3 s -1；对于簇状物种H +（CH 3 OH）3，α的范围为2.2×10 -6 cm 3 s -1。这项研究中包括的几种离子物质被认为与星际分子的合成有关。
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: S: SVol.4a/b, 1.3.8.9, page 211 - 212
  作者：

  DOI：——

  日期：——
• Ion-molecule reactions involving hydronium, water(1+), hydroxyl(1+) at thermal energy
  作者：R. J. Shul、R. Passarella、L. T. DiFazio、R. G. Keesee、A. W. Castleman

  DOI：10.1021/j100328a025

  日期：1988.8
• Combined Experimental and Theoretical Study of the Protonation of Polyfluorobenzenes [C6H6-nFn] (n=0-6)
  作者：J. E. Szulejko、J. Hrušák、T. B. McMahon

  DOI：10.1002/(sici)1096-9888(199705)32:5<494::aid-jms508>3.0.co;2-y

  日期：1997.5

  In a recent high-pressure mass spectrometric revision to the gas-phase basicity scale (J. E. Szulejko and T. B. McMahon, J. Am. Chem, Soc. 115, 7839 (1993)), it was observed that the proton affinity for hexafluorobenzene was 24 kcal mol(-1) (1 kcal = 4.184 kJ) lower than the accepted National Institute of Science and Technology (NIST) database value of 177.7 kcal mol(-1) (S. G. Lias et al., J. Phys. Chem. Ref. Data 17, Suppl. 1 (1988)). Furthermore, the proton affinities for most other polyfluorobenzenes were also found to differ substantially from the NIST values, For many of the polyfluorobenzenes large protonation entropy changes were noted, which were substantially greater than then those expected from rotational symmetry number changes alone, In vies of these observations, MP2/6-31G(**)//HF/6-31G(**) ab initio calculations sere undertaken to investigate further the proton affinity and entropy changes with respect to the degree of fluorine substitution. The present proton affinity variations found for the polyfluorobenzenes (hexaflorobenzene excepted) can be interpreted with the aid of the ab initio results in terms of a simple additivity scheme. Each fluorine substituent para, meta, ortho or ipso to the ring protonation site will induce an incremental proton affinity change with respect to benzene of 1.5, -7.0, -1.5 and -19.0 kcal mol(-1), respectively, This additivity scheme can also be used to rationalize the re-evaluated proton affinities for the polymethylbenzenes and m- and o-fluorotoluenes. The corresponding methyl increments are 7.5, 5.5, 25 and 1.0 kcal mol(-1) for para, meta, ortho and ipso protonation respectively, From the present ab initio statistical thermodynamic analysis of the various protonation entropy components, it was concluded that the low-frequency vibrations are almost exclusively responsible for the large excess entropy changes observed experimentally. Ab initio calculated barriers for 1,2 proton shifts in arenium species available in the literature are concluded to be too large to allow the existence of a so-called dynamic proton. Large excess protonation entropies are noted from the literature for polymethylbenzenes, naphthalene and 1-methylnaphthalene. (C) 1997 by John Wiley & Sons, Ltd.