yttrium dicarbide | 245094-05-7

• 英文名称: yttrium dicarbide
• 英文别名: yttrium carbide
• CAS: 245094-05-7
• 化学式: C₂Y
• 分子量: 112.928
• InChiKey: OCFQULVBWNYUFL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.08
• 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：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  氢化钇 、 methane 生成 yttrium dicarbide
  参考文献：
  名称：

  Optical detection of yttrium dicarbide, a “T-shaped” molecule

  摘要：

  The yttrium dicarbide molecule, YC2, has been identified in the reactions of laser-ablated yttrium with methane and other small hydrocarbons under supersonic jet-cooled expansion conditions. A parallel-polarized electronic band system with origin at 12 889.5 cm−1 has been tentatively identified as an A1–X̃ 2A1 transition of a “T-shaped’’ isomer where the Y atom is bonded to the side of a C2 molecule. Weak vibronically induced perpendicular bands, representing Δυ3=odd transitions, are also present. Extensive vibrational progressions in the excitation and the resolved fluorescence spectra have been analyzed to give the two lowest vibrational frequencies of the two electronic states: X̃ 2A1, ν2 (a1)=561.1(±2.8 cm−1), ν3 (b2)=369.6 (±1.7 cm−1); excited A1, ν2=494.5(±5.0 cm−1), ν3=331.6(±2.2 cm−1). No bands involving the C–C stretching vibration (ν1,a1) have been found. The frequency of the ν3 vibration in the ground state indicates that the barrier to internal rotation of the C2 group against the Y atom is quite high, but large anharmonic coupling between the ν2 and ν3 vibrations suggests that internal rotation is facilitated by excitation of the Y–C2 stretching vibration.

  DOI：

  10.1063/1.473343

文献信息

• Thermodynamic stability of the molecules YC₂, YC₃, YC₄, YC₅, YC₆, YC₇, and YC₈ by high temperature Knudsen effusion mass spectrometry
  作者：Mario Pelino、R. Haque、L. Bencivenni、K. A. Gingerich

  DOI：10.1063/1.454439

  日期：1988.5.15

  The molecules YC2, YC3, YC4, YC5, YC6, YC7, and YC8 have been observed in a Knudsen effusion mass spectrometric investigation of the gas phase above the Y–Ir–Au–graphite system. The enthalpies ΔH○0 of the reactions Y(g)+n C(graph)=YCn(g)(n=2–8) were evaluated by the third law method; the second law method was employed for the gaseous molecules with up to six carbon atoms. The selected values of the reaction enthalpies ΔH○0 were combined with ancillary literature data to yield the atomization enthalpies ΔH○a,0 and the standard enthalpies of formation ΔH○f,298.15 in kJ mol−1 of the gaseous yttrium carbides. The values of ΔH○0 and ΔH○a,0 (in kJ mol−1) are 197±5 and 1225±8 for YC2; 377±10 and 1757±12 for YC3; 361±8 and 2484±10 for YC4; 499±10 and 3057±15 for YC5; 536±15 and 3731±20 for YC6; 684±35 and 4294±35 for YC7, and 693±35 and 4727±35 for YC8. The values of ΔH○f,298.15 (in kJ mol−1) are 623±8, 804±12, 790±10, 924±15, 966±20, 1105±35, and 1124±35 for YCn (n=2–8), respectively.