2,2-二甲基丙烷 | 3744-21-6

• 分子结构分类: 有机化合物 - 碳氢化合物 - 饱和烃
• 中文名称: 2,2-二甲基丙烷
• 英文名称: 2,2-dimethyl-propyl
• 英文别名: Neopentyl radical
• CAS: 3744-21-6
• 化学式: C₅H₁₁
• 分子量: 71.1423
• InChiKey: GJWHXWMUGWZNTO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  5
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  2,2-二甲基丙烷 在 2,2'-(1,2-肼二亚基)二[3-乙基-2,3-二氢-6-苯并噻唑磺酸 、 氧气 作用下， 以 水 为溶剂， 生成 neopentylperoxy radical
  参考文献：
  名称：

  水溶液中烷基自由基与分子氧之间反应的动力学

  摘要：

  The rate constant for the reaction R. + O2 --> ROO. in aqueous solution was determined for 18 alkyl radicals by laser flash photolysis. The values are all at the diffusion-controlled limit and lie in the range (1.6-4.9) x 10(9) L mol-1 s-1. The radicals studied are primary, substituted primary, secondary, and benzyl radicals.

  DOI：

  10.1021/j100164a051
• 作为产物：
  描述：

  新戊烷 在 atomic oxygen (³P) generated from SO₂ 作用下， 以 gas 为溶剂， 生成 2,2-二甲基丙烷
  参考文献：
  名称：

  Reactions of Atomic Oxygen (3P) with Selected Alkanes

  摘要：

  Rate constants for the reactions of atomic oxygen (P-3) With selected alkanes (C-2-C-6 Straight chain alkanes, C-C6H12, neo-C5H12, and i-C4H10) have been determined directly by a laser photolysis-shock tube-atomic resonance absorption method at high temperatures (850-1250 K). For n-C6H14 and c-C6H12, rate constants have been also determined at lower temperatures (296-400 K) by a laser photolysis-vacuum ultraviolet laser-induced fluorescence method. Present results agree with the TST calculation by Cohen and Westberg [Int. J. Chem. Kinet. 1986, 18, 99] within experimental error limits except for O + c-C6H12 and O + neo-C5H12. The group additivity of the rate constants for different C-H bonds (primary, secondary, and tertiary) is examined and neo-C5H12 and c-C6H12 are found to be good representatives of primary and secondary C-H bonds, respectively, for C-4 and larger alkanes. A trial is made to investigate the J dependence of reactivity of atomic oxygen (P-3(J)) With c-C6H12 to examine the adiabatic correlation of reactants and products. No evidence for such J dependence can be observed due to the rapid relaxation among the spin-orbit components. Rate constants for the intratriplet relaxation processes are evaluated for He as a collision partner.

  DOI：

  10.1021/j100095a031

文献信息

• Absolute rate constants for reaction of phenyl, 2,2-dimethylvinyl, cyclopropyl, and neopentyl radicals with tri-n-butylstannane. Comparison of the radical trapping abilities of tri-n-butylstannane and -germane
  作者：L. J. Johnston、J. Lusztyk、D. D. M. Wayner、A. N. Abeywickreyma、A. L. J. Beckwith、J. C. Scaiano、Keith U. Ingold

  DOI：10.1021/ja00301a062

  日期：1985.7

  Le tributylgermane est un donneur d'hydrogene, considerablement plus pauvre, aux radicaux alkyles que le tributylstannane

  Le tributylgermane est un donneur d'hydrogene,potentialment plus pauvre, aux radicauxalkales que le tributylstannane
• Kinetics of nitroxide radical trapping. 2. Structural effects
  作者：V. W. Bowry、K. U. Ingold

  DOI：10.1021/ja00039a006

  日期：1992.6

  Laser flash photolysis and kinetic competition product studies have demonstrated that in isooctane at ambient temperatures the rate constant for coupling of carbon-centered radicals with persistent nitroxides, k T , depends upon the degree of steric hindrance to coupling and upon the extent of resonance stabilization of the carbon radical. Sterically induced reductions in the magnitude of k T are observed

  激光闪光光解和动力学竞争产物研究表明，在环境温度下，在异辛烷中，以碳为中心的自由基与持久性氮氧化合物的偶联速率常数 k T 取决于偶联的空间位阻程度和共振稳定的程度。碳自由基。对于氮氧化合物结构和碳自由基结构的变化，观察到 k T 大小的空间诱导减少。因此，对于任何特定的碳基，k T 对于 Bredt 规则保护的氮氧化物、9-氮杂双环 [3.3.1] 壬烷-N-氧基 (ABNO) 和去甲托烷-N-氧基而言是最大的，而对于通常的'二叔-烷基氮氧化物 k T 沿系列递减，1,1,3,3-四甲基异碘啉-2-氧基≥2,2,5,5-四甲基哌啶-1-氧基（Tempo）>二叔丁基氮氧化物，i．
• Kinetics of phenyl radical reactions with ethane and neopentane: Reactivity of C ₆ H ₅ toward the primary C‐H bond of alkanes
  作者：J. Park、S. Gheyas、M. C. Lin

  DOI：10.1002/1097-4601(20010101)33:1<64::aid-kin8>3.0.co;2-#

  日期：2001.1

  The kinetics of C6H5 reactions with C2H6 (1) and neo-C5H12 (2) have been studied by the pulsed laser photolysis/mass spectrometric method using C6H5COCH3 as the phenyl precursor at temperatures between 565 and 1000 K. The rate constants were determined by kinetic modeling of the absolute yields of C6H6 at each temperature. Another major product, C6H5CH3, formed by the recombination of C6H5 and CH3

  C6H5 与 C2H6 (1) 和 neo-C5H12 (2) 反应的动力学已通过脉冲激光光解/质谱法使用 CO 作为苯基前体在 565 和 1000 K 之间的温度下进行了研究。速率常数由动力学确定在每个温度下 C6H6 的绝对产率建模。由 和 CH3 重组形成的另一种主要产物 也可以使用已知的反应速率常数进行定量建模。对两组数据进行加权最小二乘分析得出 k1 1011.32 0.05 exp[ (2236 91)/T] cm3 mol 1 s 1 和 k2 1011.37 0.03 exp[ (1925 48)/T] cm3 mol 1 s 1研究的温度范围。我们的敏感性分析结果清楚地支持 和 的产率主要取决于提取反应和 ，分别。从两个反应的绝对速率常数，我们获得了从一级 CH 键中提取 H 的值，kp-CH
• Oxidation-reduction mechanisms. Inner-sphere and outer-sphere electron transfer in the reduction of iron(III), ruthenium(III), and osmium(III) complexes by alkyl radicals
  作者：K. L. Rollick、J. K. Kochi

  DOI：10.1021/ja00369a030

  日期：1982.3
• Formation and homolysis of organonickel(III) complexes
  作者：Douglas G. Kelley、Adam Marchaj、Andreja Bakac、James H. Espenson

  DOI：10.1021/ja00020a020

  日期：1991.9

  The reactions of Ni(1,4,8,11-tetraazacyclotetradecane)2+ with alkyl radicals were studied. Data were collected for the R,R,S,S (or beta) and R,R,R,R (or alpha) isomers. The reactions form sigma-bonded organometallic cations, as in the equation NiL2+ + R. + H2O reversible RNiL(H2O)2+. The values of the rate constants for the forward (colligation) and reverse (homolysis) reactions were measured separately by laser flash photolysis techniques with a kinetic probe. The values of k(col) lie in the order CH3 >> primary >> secondary, and just the reverse order applies to k(hom). Thus the equilibrium constants for formation of RNiL(H2O)2+, given by k(col)/k(hom), are most favorable for methyl and least favorable for secondary alkyls. These nickel-alkyl bonds are much weaker than those in corresponding cobalt and chromium complexes. For that reason, values of k(col) vary widely with the nature of R.. Values of k(col) are considerably higher for alpha-Ni(cyclam)2+ than for the beta-isomer, and the reverse order applies to k(hom). Also, the alpha-isomer has the highest equilibrium constant for the formation equilibrium. The kinetic and thermodynamic trends can be rationalized by structural effects.