acetyl fluoride-d3 | 677-37-2

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 酰卤
• 英文名称: acetyl fluoride-d3
• 英文别名: acetyl-d3 fluoride；trideuterioacetyl fluoride；Trideuterio-acetylfluorid；Tri-deutero-acetylfluorid；Acetyl-fluorid-d3；Perdeuteroacetyl fluoride；2,2,2-trideuterioacetyl fluoride
• CAS: 677-37-2
• 化学式: C₂H₃FO
• 分子量: 65.0198
• InChiKey: JUCMRTZQCZRJDC-FIBGUPNXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  4
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  bromure d'acetyle d3 在 三氟化锑 作用下， 生成 acetyl fluoride-d3
  参考文献：
  名称：

  Microwave Spectrum, Internal Barrier, Structure, Conformation, and Dipole Moment of Acetyl Fluoride

  摘要：

  The microwave spectra of eight isotopic species of acetyl fluoride are reported. Interaction of internal and over-all rotation splits the rotational lines into doublets. From the doublet separations of CH3COF the height of the threefold (sinusoidal) barrier to internal rotation was calculated to be 1041 cal/mole. Splittings in the spectra of C13H3COF, CH3CO18F, and CD3COF gave barriers of 1041, 1055, and 1031 cal/mole, respectively. With the assumption of a symmetrical methyl group, the following structural parameters were determined from the observed rotational constants: C–C1.503 ACCF110∘18′C–F1.348CCO128∘21′C–O1.181HCH109∘30′C–H1.084If the requirement of methyl group symmetry is dropped, the best fit to all the data is obtained with the following methyl group parameters: In−plane hydrogenOut−of−plane hydrogensC–H1.082 A1.096 ACCH110∘24′108∘48′HCH110∘51′107∘16′The observed rotational constants of CH2DCOF and CHD2COF were found to require the H(in-plane)-F trans-equilibrium conformation. From Stark effect measurements on CH3COF and CH3CO18F the dipole moment was calculated to be 2.96 D. The dipole moment makes an angle of 9°30′ with the C–C bond axis and is directed toward the oxygen atom.

  DOI：

  10.1063/1.1730542

文献信息

• Deuterium isotope effects on nuclear shielding. Directional effects and nonadditivity in acyl derivatives
  作者：Poul Erik. Hansen、Flemming M. Nicolaisen、Kjeld. Schaumburg

  DOI：10.1021/ja00264a011

  日期：1986.2

  Deuterium isotope effects on the /sup 19/F and /sup 13/C nuclear shielding have been investigated in acyl derivatives. A nonadditivity of the /sup 3/..delta..F(D) of acetyl fluoride has been experimentally established and related primarily to nonuniform rotamer distributions of the mono- and dideuterated isotopomers. The /sup 3/..delta..F(D)'s show furthermore a distinct orientational dependence. The

  已经在酰基衍生物中研究了氘同位素对 /sup 19/F 和 /sup 13/C 核屏蔽的影响。乙酰氟的 /sup 3/..delta..F(D) 的不可加性已通过实验确定，主要与单和双氘化同位素的非均匀旋转异构体分布有关。/sup 3/..delta..F(D)'s 还显示出明显的方向依赖性。所讨论的核处于反位的构型的同位素效应是正的，而那些核处于反位的构型的同位素效应是负的。在所有调查案例中，/sup 2/..delta..CO(D)'s 都是负的和相加的。观察到的同位素效应一般根据取代基和振动效应进行讨论。27 篇参考文献、2 幅图、2 表。
• Photodissociation spectroscopy and dynamics of the CH2CFO radical
  作者：Alexandra A. Hoops、Jason R. Gascooke、Kathryn E. Kautzman、Ann Elise Faulhaber、Daniel M. Neumark

  DOI：10.1063/1.1691016

  日期：2004.5.8

  The photodissociation spectroscopy and dynamics resulting from excitation of the B (2)A(")<--X (2)A(") transition of CH(2)CFO have been examined using fast beam photofragment translational spectroscopy. The photofragment yield spectrum reveals vibrationally resolved structure between 29 870 and 38 800 cm(-1), extending approximately 6000 cm(-1) higher in energy than previously reported in a laser-induced

  已使用快速光束平移光谱法检查了CH（2）CFO的B（2）A（“）<-X（2）A（”）跃迁的激发所产生的光解离光谱和动力学。光碎片屈服谱揭示了在29 870和38 800 cm（-1）之间的振动分解结构，比以前在激光诱导的荧光激发光谱中报道的能量高出大约6000 cm（-1）。在研究的所有光子能量下，仅观察到CH（2）F + CO和HCCO + HF片段通道。两个产物通道均产生光碎片段平移能量分布，这是衰变机制具有解离障碍的特征。使用障碍冲量模型