1-己基自由基 | 2679-29-0

• 分子结构分类: 有机化合物 - 碳氢化合物 - 饱和烃
• 中文名称: 1-己基自由基
• 英文名称: hexyl
• 英文别名: n-Hexyl-Radikal；n-hexyl；Hexylradikal；1-Hexyl radical
• CAS: 2679-29-0
• 化学式: C₆H₁₃
• 分子量: 85.1692
• InChiKey: PQGAHNJECSVDEI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  6
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 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：

  1-己基自由基 以 溴乙烷 为溶剂， 生成 1-methyl-pentyl
  参考文献：
  名称：

  Shostenko, A. G.; Tarasova, N. P.; Myshkin, V. E., Journal of Organic Chemistry USSR (English Translation), 1985, vol. 21, # 11, p. 2065 - 2068

  摘要：

  DOI：
• 作为产物：
  描述：

  1-氯己烷 以 solid matrix 为溶剂， 生成 1-己基自由基
  参考文献：
  名称：

  缺陷在结晶有机材料的辐射化学中的作用。3.通过ESR光谱研究烯烃/正构烷烃混合晶体中烯烃自由基阴离子和阳离子的几何和电子结构

  摘要：

  An ESR study has been made in order to elucidate the electronic structures of alkene radical anion and cation, the former radical being first detected in the hexene/n-hexane mixed crystals irradiated at 4.2 K along with the cation. The present work extended to the hexene and butene isomers has resulted in evidence that both anions with vinylene and vinylidene groups have pyramidal structures with sigma-character, which differ from the planar or twisted structures of corresponding cations. The proton hyperfine couplings of their anions were only about one-third as large as those for the cations: \A\(two alpha-H) = \0.45, 0.1, -0.25\ mT; a(two pairs of beta-H) = 1.38 and 0.56 mT for the 3-hexene anion, and a(two alpha-H) = 1.3 mT and a(two pairs of beta-H) = 4.6 and 2.9 mT for the cation. The differences in the geometrical structures and in the sizes of the proton couplings of the anion and cation radicals were discussed on the basis of a simple molecular orbital calculation. It has been found that the anion is stabilized by admixing \2s;C> atomic orbitals (AO) with a lower core integral than \2p;C> AO to the unpaired electron orbital and that the small beta-proton couplings mainly originate from low extent of hyperconjugation due to a wide energy separation of C = C pi-antibonding and C-H pseudo-pi-bonding orbitals.

  DOI：

  10.1021/j100176a082

文献信息

• Rates of reaction between the nitrate radical and some aliphatic esters
  作者：Sarka Langer、Evert Ljungström、Ingvar Wängberg

  DOI：10.1039/ft9938900425

  日期：——

  0.3, 3.3 ± 0.4, 5.4 ± 0.9, 5 ± 2 and 14.7 ± 3.0, respectively (in units of 10–17 cm3 molecule–1 s–1). The activation energy for the reaction between ethyl acetate and NO3 was determined to be 23 ± 8 kJ mol–1 between 273 and 373 K. The rate coefficients for aliphatic esters may be predicted from available group reactivity factors for alkanes provided that formate carbonyl hydrogen atoms are treated

  对NO的反应速度系数3与甲酸甲酯，乙酸甲酯，丙酸甲酯，butylrate，甲酸乙酯，乙酸乙酯，丙酸乙酯，甲酸丙酯，乙酸丙酯和Ñ己烷都在296±2 K.率被确定发现应严格解释为上限的系数为0.36±0.08、0.7±0.2、3.3±0.8、4.8±0.5、1.7±0.3、1.3±0.3、3.3±0.4、5.4±0.9、5±2和分别为14.7±3.0（以10 –17 cm 3分子–1 s –1为单位）。乙酸乙酯与NO 3之间反应的活化能经测定为23±8 kJ mol –1 脂族酯的速率系数可以从烷烃的可用基团反应性因子预测，前提是甲酸酯羰基氢原子被视为伯氢原子。
• FTIR and computational studies of gas-phase hydrogen atom abstraction kinetics by t-butoxy radical
  作者：Shuping Li、Wai Yip Fan

  DOI：10.1016/j.cplett.2006.06.100

  日期：2006.8

  for the hydrogen atom abstraction reactions of several substrates including halogenated organic compounds and amines by t-butoxy radical generated from the uv photolysis of t-butyl nitrite in the gas phase. Arrhenius parameters for selected reactions have been measured in the temperature range 299–318 K. Transition states and activation barriers for such reactions have been computed with the help of

  通过使用傅立叶变换红外（FTIR）吸收光谱法，已确定了包括卤代有机化合物和氢氧烷在内的几种底物的氢原子提取反应的速率系数在10 -16至10 -14  cm 3 分子-1  s -1范围内。通过叔丁氧基自由基在气相中亚硝酸叔丁酯的紫外光解而生成胺。在299–318 K的温度范围内测量了所选反应的Arrhenius参数。借助Gaussian 03软件计算了此类反应的过渡态和激活势垒，发现与实验值非常吻合。
• 一种非金属促进的2-烷基杂芳烃化合物的制备方法
  申请人：西安交通大学

  公开号：CN111518039B

  公开（公告）日：2022-05-06

  本发明公开了一种非金属促进的2‑烷基喹唑啉‑4‑酮化合物的制备方法，涉及有机合成领域，该方法机理包括步骤：S100：通过叠氮自由基与未活化的烷烃反应生成烷基自由基；S200：烷基自由基进攻质子化的杂芳烃的2位，随后再发生氢原子转移和脱质子化过程得到2‑烷基杂芳烃化合物。本发明与现有技术相比，具有以下优势：(1)本发明的方法反应中间体均对水和氧气比较稳定，所以制备方法无需无水无氧条件，便于操作，后处理简单；(2)本发明方法所使用的反应原料廉价易得，反应底物可设计性强，底物官能团兼容性好，可根据实际需要设计合成出所需的2‑烷基杂芳烃化合物，实用性较强。
• 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.
• On the Removal of Metallic Mirrors by Free Radicals
  作者：Francis Owen Rice、Joan Tweedell

  DOI：10.1002/bbpc.19870911003

  日期：1987.10

  AbstractLarge Radicals can be formed by passing chlorinated organic compounds at pressures of a few ram., through a furnace containing a pellet of sodium and heated to 350–400°C. It seems to us that the only radicals that will remove metallic mirrors (of tellurium or antimony, etc., previously deposited beyond the furnace) are those that can decompose into methyl or ethyl radicals plus an unsaturated molecule, without undergoing any transmigration of atoms.