氘乙炔 | 2210-34-6

• 分子结构分类: 有机化合物 - 乙炔化物
• 中文名称: 氘乙炔
• 中文别名: 乙炔-D1同位素
• 英文名称: acetylene-d1
• 英文别名: deuterioethyne
• CAS: 2210-34-6
• 化学式: C₂H₂
• 分子量: 27.0299
• InChiKey: HSFWRNGVRCDJHI-MICDWDOJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  2
• 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：
  0
• 氢给体数：
  0
• 氢受体数：
  0

ADMET

毒理性

• 副作用

神经毒素 - 急性溶剂综合症

Neurotoxin - Acute solvent syndrome

来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

反应信息

• 作为反应物：
  描述：

  氘乙炔 、 臭氧 以 gaseous matrix 为溶剂， 生成 ozone * acetylene
  参考文献：
  名称：

  Gilles; Gillies; Lovas, Journal of the American Chemical Society, 1991, vol. 113, # 17, p. 6408 - 6415

  摘要：

  DOI：
• 作为产物：
  描述：

  乙炔钠 在 重水 作用下， 以 xylene 为溶剂， 生成 氘乙炔
  参考文献：
  名称：

  Infrared spectroscopy and ab initio potential energy surface for Ne–C2H2 and Ne–C2HD complexes

  摘要：

  The rotationally resolved spectra of Ne–C2H2 and Ne–C2HD were measured in the region of the asymmetric C–H stretch (ν3) band of the acetylene monomer. The transitions in the Ne–C2H2 spectrum are substantially broadened by vibrational predissociation, while those of Ne–C2HD are quite narrow. This difference is attributed to the fact that in the former dissociation proceeds through a “doorway” state, related to a Fermi resonance involving the bending vibrations of C2H2. In C2HD this Fermi resonance is absent. The potential energy surface (PES) for the Ne–acetylene complex has been computed using symmetry-adapted perturbation theory. This PES has been fit to an analytic form and applied in calculations of the rovibrational energy levels of Ne–C2H2 and Ne–C2HD. From these levels and calculated transition intensities we generated the near-infrared spectra of these complexes in the region of the ν3 band. These complexes may be considered as nearly free internal rotors. For Ne–C2H2 the results obtained from the ground state PES gave semiquantitative agreement with the measured spectrum. For Ne–C2HD we could assign all of the (much sharper) lines in the experimental spectrum and obtain the ν3 excited state interaction potential from a fit of the calculated spectrum to the experimental one. The ground state ab initio potential was not altered in this fit; the excellent agreement between the calculated and measured infrared spectrum for Ne–C2HD demonstrates that our Ne–acetylene potential is quite accurate.

  DOI：

  10.1063/1.477579

文献信息

• Protonation dynamics of [(C5H5)(CO)Fe]2(.mu.-CO)(.mu.-C = CH2) and decomposition processes for [(C5H5)(CO)Fe]2(.mu.-CO)(.mu.-C = CH2)H+ in the gas phase
  作者：D. B. Jacobson

  DOI：10.1021/ja00187a015

  日期：1989.3

  respectively ((C/sub 5/H/sub 5/)Fe)/sub 2/H/sup +/ and Fe/sub 2/C/sub 10/H/sub 9//sup +/. Hydrogen migration in the above fragment ions was investigated by monitoring H/D exchange with D/sub 2/ and ethene-d/sub 4/. No exchange occurs for any of the ions ((C/sub 5/H/sub 5/)(CO)Fe)/sub 2/(/mu/-CO)(/mu/-C/double bond/CH/sub 2/)H/sup +/ through ((CC/sub 5/H/sub 5/)Fe)/sub 2/H/sup +/) with D/sub 2/. With ethene-d/sub

  详细研究了碰撞活化 3 的分解过程，并与非质子化类似物 ((C/sub 5/H/sub 5/)(CO)Fe)/sub 2/(/mu/-CO) 的分解过程进行了比较(/mu/-C/双键/CH/sub 2/)/sup +/。3 通过最初消除三个羰基然后依次 C/sub 2/H/sub 2/ 和 H/sub 2/ 消除分别产生 ((C/sub 5/H/sub 5/)Fe)/sub 2/ H/sup +/ 和 Fe/sub 2/C/sub 10/H/sub 9//sup +/。通过监测与 D/sub 2/ 和乙烯-d/sub 4/ 的 H/D 交换来研究上述碎片离子中的氢迁移。任何离子 ((C/sub 5/H/sub 5/)(CO)Fe)/sub 2/(/mu/-CO)(/mu/-C/双键/CH/sub 2/)H/sup +/ 通过 ((CC/sub 5/H/sub 5/)Fe)/sub 2/H/sup
• Deuteration and Dimerization of Acetylene with a Nieuwland Catalyst in Deuterium Oxide
  作者：Takashi Tachiyama、Makoto Yoshida、Tatsuhiro Aoyagi、Shunichi Fukuzumi

  DOI：10.1246/cl.2008.38

  日期：2008.1.5

  Efficient deuteration and dimerization of acetylene have been readily attained in deuterium oxide with a Nieuwland catalyst which is practically used for dimerization of acetylene.

  用 Nieuwland 催化剂在氧化氘中很容易实现乙炔的有效氘化和二聚，该催化剂实际上用于乙炔的二聚。
• Metal alkoxides: models for metal oxides. 2. Addition of ethyne, propyne, and 2-butyne to Mo2(OR)6 (M.tplbond.M) compounds (R = tert-Bu, iso-Pr, and neopentyl). Characterization of .mu.-alkyne and .mu.-C4H4 adducts and an evaluation of their role in alkyne oligomerization reactions
  作者：Malcolm H. Chisholm、Kirsten Folting、John C. Huffman、Ian P. Rothwell

  DOI：10.1021/ja00380a013

  日期：1982.8

  hydrocarbon solutions of Mo/sub 2/(OR)/sub 6/(M triple bond M) compounds where R=t-Bu, i-Pr, and CH/sub 2/CMe/sub 3/ with the alkynes C/sub 2/H/sub 2/, MeC/sub 2/H, and MeC/sub 2/Me are reported. The ..mu..-acetylene and ..mu..-C/sub 4/H/sub 4/ adducts formed with the reaction products in the presence of pyridine have been isolated and characterized. X-ray diffraction and NMR studies of the adducts are reported

  Mo/sub 2/(OR)/sub 6/(M 三键 M) 化合物的烃溶液与炔烃的快速反应，其中 R=t-Bu、i-Pr 和 CH/sub 2/CMe/sub 3/报告了C/sub 2/H/sub 2/、MeC/sub 2/H和MeC/sub 2/Me。在吡啶存在下与反应产物形成的..μ..-乙炔和..μ..-C/sub 4/H/sub 4/加合物已被分离和表征。报道了加合物的 X 射线衍射和 NMR 研究。(BLM)
• Catalytic activity of systems based on supported potassium salts of transition metal carbonyl hydrides in hydrogen-deuterium exchange of hydrocarbons
  作者：S. M. Yunusov、S. Rummel、M. Herrmann、E. S. Kalyuzhnaya、V. B. Shur

  DOI：10.1007/s11172-013-0162-6

  日期：2013.5

  The deposition of K2[Ru4(CO)13], K2[Os3(CO)11], K2[Fe2(CO)8], and K[Re(CO)5] onto graphite-like carbon “Sibunit” followed by the thermal decomposition of the supported carbonylmetallate in a flow of dihydrogen or argon affords systems capable of activating C-H bonds of methane, ethylene, and acetylene and of introducing them into hydrogen-deuterium exchange reactions. In the case of ethylene and acetylene

  K2[Ru4(CO)13]、K2[Os3(CO)11]、K2[Fe2(CO)8]和K[Re(CO)5]沉积在类石墨碳“Sibunit”上，然后负载的羰基金属化物在二氢或氩流中的热分解提供了能够激活甲烷、乙烯和乙炔的 CH 键并将它们引入氢-氘交换反应的系统。在乙烯和乙炔的情况下，同位素交换在室温下进行，而在甲烷反应的情况下，需要不低于150℃的温度。
• Generation of the organo-rare gas dications HCCRg2+ (Rg = Ar and Kr) in the reaction of acetylene dications with rare gases
  作者：Daniela Ascenzi、Paolo Tosi、Jana Roithová、Claire L. Ricketts、Detlef Schröder、Jessica F. Lockyear、Michael A. Parkes、Stephen D. Price

  DOI：10.1039/b810398d

  日期：——

  Using doubly ionized acetylene as a superelectrophilic reagent, the new rare-gas compounds HCCAr2+ and HCCKr2+ have been prepared for the first time in hyperthermal collisions of mass-selected C2H2(2+) with neutral rare gases (Rg). However, electron transfer from the rare gas to the acetylene dication as well as proton transfer from C2H2(2+) to the rare gas efficiently compete with formation of HCCRg2+

  使用双电离的乙炔作为超亲电试剂，在质量选择的C2H2（2+）与中性稀有气体（Rg）的高温碰撞中，首次制备了新的稀有气体化合物HCCAr2 +和HCCKr2 +。但是，电子从稀有气体转移到乙炔的指示以及质子从 （2+）转移到稀有气体的过程都有效地与HCCRg2 +形成竞争。计算研究表明，由乙炔指示形成的HCCRg2 +在Rg = He，Ne，Ar和Kr时是吸热的，而仅在Xe时才放热。这些高能因素以及与其他反应性通道的明显竞争有助于解释为什么仅在Rg = Ar和Kr时观察到HCCRg2 +。