aluminium isocyanide | 61192-70-9

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: aluminium isocyanide
• 英文别名: aluminum isocyanide
• CAS: 61192-70-9；252910-57-9
• 化学式: CAlN
• 分子量: 52.9992
• InChiKey: CKCHLXHSTBAWQP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.01
• 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：
  4.36
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  氮 、 三甲基铝 以 gaseous matrix 为溶剂， 生成 aluminium isocyanide
  参考文献：
  名称：

  Laser fluorescence excitation spectra of the AlNC and AlCN isomers

  摘要：

  A new molecular electronic band system has been observed by laser fluorescence excitation in a free-jet supersonic expansion of photolyzed trimethylaluminum diluted in seed gases containing molecular nitrogen. The overwhelming majority of observed bands displayed the rotational structure of a Π1←Σ1 transition. The change in the rotational constant B″ of a band at 36 389 cm−1, assigned as the origin band, upon N15 substitution was consistent with the assignment of the molecular carrier as AlNC, and the value of B″ for the Al14NC(X̃ 1Σ+) isotopomer agreed with that previously determined by pure rotational spectroscopy. To carry out a vibrational assignment, resolved emission spectra were recorded for excitation of the ten strongest bands. With one exception, all these bands were found to involve excitation out of the ground vibronic level. Vibrational quantum numbers for the upper levels were assigned for most bands, and the upper state appears to be linear, with Π1 symmetry. A band at 28 754 cm−1, assigned to AlNC by Fukushima [Chem. Phys. Lett. 283, 337 (1998)], was also investigated. The lower-state vibrational spacings in its resolved emission spectrum were different than for the bands discussed above. Based on the rotational constants determined in a rotational analysis of this band, the molecular carrier of this transition is assigned as the isomer AlCN.

  DOI：

  10.1063/1.478097

文献信息

• Nuclear hyperfine interactions in the microwave spectrum of aluminium isocyanide
  作者：Kaley A. Walker、Michael C.L. Gerry

  DOI：10.1016/s0009-2614(97)00951-2

  日期：1997.10

  nuclei has been observed. Nuclear quadrupole coupling constants and nuclear spin-rotation constants have been determined for both nuclei along with an AlN nuclear spin-spin coupling constant. The electronic structure of AINC has been investigated by estimating the degree ofsp-hybridisation of the Al and N bonding orbitals. Comparisons have been made to similar linear metal isocyanide and aluminium halide

  AINC的纯旋转光谱已使用脉冲喷射傅立叶变换微波光谱仪在11.9和24.0 GHz之间进行了测量。该分子是使用激光烧蚀源生产的，其中烧蚀的Al金属与射流的Ar背衬气体中存在的氰发生反应。已经观察到由于27 Al和14 N核而产生的超精细结构。已经确定了两个核的核四极偶合常数和核自旋旋转常数以及AlN核自旋-自旋耦合常数。通过估计Al和N键合轨道的sp杂化程度，对AINC的电子结构进行了研究。已经对相似的线性金属异氰化物和卤化铝物质进行了比较。
• Laser induced fluorescence spectroscopy of AlNC/AlCN in supersonic free expansions
  作者：Masaru Fukushima

  DOI：10.1016/s0009-2614(97)01408-5

  日期：1998.2

  We have generated AlNC/AlCN in supersonic free expansions and measured the laser induced fluorescence (LIF) spectra. Prior to the experiments, ab initio calculations were carried out to obtain information necessary for the LIF spectroscopic searching. The dispersed fluorescence spectra from the single vibronic level show two kinds of vibronic bands; isolated sharp bands and congested bands. It is concluded

  我们已经产生了超音速自由膨胀的AlNC / AlCN，并测量了激光诱导的荧光（LIF）光谱。在实验之前，进行了从头算来获得LIF光谱搜索所必需的信息。从单个电子振动能级散布的荧光光谱显示出两种电子振动能带。孤立的尖锐带和拥挤带。结论是，尖锐的特征归因于AlNC的振动法向坐标中的局部分布，而拥挤的结构归因于终止于AlNC↔AlCN的异构化坐标上的振动水平的电子跃迁。
• The millimeter-wave spectrum of AlNC: chemical trends in metal isocyanide molecules
  作者：J.S. Robinson、A.J. Apponi、L.M. Ziurys

  DOI：10.1016/s0009-2614(97)00950-0

  日期：1997.10

  The millimeter-wave spectrum of AINC (X-1 Sigma(+)) has been recorded using direct absorption techniques in the range 131-536 GHz, including data for several quanta of the bending vibration and the C-13 isotopomer. The species was created by the reaction of aluminum vapor and trimethylsilyl cyanide. Twenty rotational transitions were recorded for the main isotopomer and nine for AIN(13)C, as well as lines for the (01(1)0), (02(0)0), and (02(2)0) states. Rotational and I-type doubling constants have been determined for this species, as well as bond lengths. These measurements indicate that AINC is a linear and fairly rigid molecule, as well as being the favored isomer, in agreement with theory. (C) 1997 Elsevier Science B.V.