2,2,6,6-tetramethyl-3,5-heptanedione | 42983-12-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 英文名称: 2,2,6,6-tetramethyl-3,5-heptanedione
• 英文别名: dipivaloylmethane-d18；Hdpm-d18；thd-18；1,1,1,7,7,7-Hexadeuterio-2,2,6,6-tetrakis(trideuteriomethyl)heptane-3,5-dione
• CAS: 42983-12-0
• 化学式: C₁₁H₂₀O₂
• 分子量: 202.136
• InChiKey: YRAJNWYBUCUFBD-NBDUPMGQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.61
• 重原子数：
  13.0
• 可旋转键数：
  2.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  34.14
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  氘氧化钠 、 europium(III) chloride hexahydrate 、 2,2,6,6-tetramethyl-3,5-heptanedione 以 乙醇-D1 、 重水 为溶剂， 生成 tris(2,2,6,6-tetramethyl-3,5-heptanedionato)europium(III)
  参考文献：
  名称：

  Effect of Ligand Deuteration on the Decay of Eu³⁺(⁵D₀) in Tris(2,2,6,6-tetramethyl-3,5-heptanedionato)europium(III)

  摘要：

  Contributions to the first-order rate constant for the decay of the Eu3+(D-5(0)) state of tris(2,2,6,6-tetramethyl-3,5-heptanedionato)europium(III), Eu(thd)(3), from radiative and multiphonon mechanisms are evaluated independently by measuring the luminescence decay rates in undeuterated Eu(thd)(3), fully deuterated Eu(thd-d(19))(3), and alpha-deuterated Eu(thd-d(1))(3), which is also designated Eu(alpha-D,thd)(3). In the latter case, deuterium substitution is at the alpha-carbon, between the carbonyl groups of the beta-diketonate ligand. These measurements yield a multiphonon contribution of 332 s(-1), of which 157 s(-1) is attributed to relaxation via the C-alpha-H stretching vibration and 175 s(-1) to relaxation via the C-H stretching modes of the tert-butyl groups. By use of the measured total Eu3+(D-5(0)) relaxation rate constant and the multiphonon rate constants given above, the Eu3+(D-5(0)) radiative relaxation rate constant is inferred to be 1930 s(-1). It is suggested that this unusually high radiative rate constant may be due to an increased allowedness in the D-5(0) --> F-7(J) transitions due to contributions to the predominantly 4f crystal-field wave functions from a low-lying ligand-to-metal charge-transfer state.

  DOI：

  10.1021/jp982180t
• 作为产物：
  描述：

  三甲基乙酸-D9 在 草酰氯 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 正庚烷 为溶剂， 反应 0.7h， 生成 2,2,6,6-tetramethyl-3,5-heptanedione
  参考文献：
  名称：

  Effect of Ligand Deuteration on the Decay of Eu³⁺(⁵D₀) in Tris(2,2,6,6-tetramethyl-3,5-heptanedionato)europium(III)

  摘要：

  Contributions to the first-order rate constant for the decay of the Eu3+(D-5(0)) state of tris(2,2,6,6-tetramethyl-3,5-heptanedionato)europium(III), Eu(thd)(3), from radiative and multiphonon mechanisms are evaluated independently by measuring the luminescence decay rates in undeuterated Eu(thd)(3), fully deuterated Eu(thd-d(19))(3), and alpha-deuterated Eu(thd-d(1))(3), which is also designated Eu(alpha-D,thd)(3). In the latter case, deuterium substitution is at the alpha-carbon, between the carbonyl groups of the beta-diketonate ligand. These measurements yield a multiphonon contribution of 332 s(-1), of which 157 s(-1) is attributed to relaxation via the C-alpha-H stretching vibration and 175 s(-1) to relaxation via the C-H stretching modes of the tert-butyl groups. By use of the measured total Eu3+(D-5(0)) relaxation rate constant and the multiphonon rate constants given above, the Eu3+(D-5(0)) radiative relaxation rate constant is inferred to be 1930 s(-1). It is suggested that this unusually high radiative rate constant may be due to an increased allowedness in the D-5(0) --> F-7(J) transitions due to contributions to the predominantly 4f crystal-field wave functions from a low-lying ligand-to-metal charge-transfer state.

  DOI：

  10.1021/jp982180t

文献信息

• Tuning Anisotropy Barriers in a Family of Tetrairon(III) Single-Molecule Magnets with an <i>S</i> = 5 Ground State
  作者：Stefania Accorsi、Anne-Laure Barra、Andrea Caneschi、Guillaume Chastanet、Andrea Cornia、Antonio C. Fabretti、Dante Gatteschi、Cecilia Mortalò、Emiliano Olivieri、Francesca Parenti、Patrick Rosa、Roberta Sessoli、Lorenzo Sorace、Wolfgang Wernsdorfer、Laura Zobbi

  DOI：10.1021/ja0576381

  日期：2006.4.1

  (dominant isomer). The anisotropy barrier Ueff determined by AC magnetic susceptibility measurements is Ueff/kB = 17.0 K in 1, 16.6 K in 2, 15.6 K in 3.Et2O, 5.95 K in 4, and 3.5 K in 5. Both |D| and U(eff) are found to increase with increasing helical pitch of the Fe(O2Fe)3 core. The fourth-order longitudinal anisotropy parameter B4(0), which affects the shape of the anisotropy barrier, concomitantly changes

  具有类似螺旋桨结构的四铁 (III) 单分子磁铁 (SMM) 在高度和形状上都表现出可调节的磁各向异性势垒。簇 [Fe4(L1)2(dpm)6] (1), [Fe4(L2)2(dpm)6] (2), [Fe4(L3)2(dpm)6].Et2O (3.Et2O) , 和 [Fe4(OEt)3(L4)(dpm)6] (4) 是通过 [Fe4(OMe)6(dpm)6] (5) 与三足配体 RC(CH2OH)3 (H3L1, R = Me；H3L2，R = CH2Br；H3L3，R = Ph；H3L4，R = tBu；Hdpm = 二戊酰甲烷）。铁 (III) 离子呈现中心三角形拓扑结构，并由六个烷氧桥连接，这些桥会传播反铁磁相互作用，导致 S = 5 基自旋态。4 的单晶可重复地包含至少两种几何异构体。从高频 EPR 研究中，轴向零场分裂参数 (D) 始终为负，如 5 (D = -0.21 cm(-1))
• Amoretti, G.; Carretta, S.; Caciuffo, R., Physical Review B: Condensed Matter and Materials Physics, p. 1 - 7
  作者：Amoretti, G.、Carretta, S.、Caciuffo, R.、Casalta, H.、Cornia, A.、et al.

  DOI：——

  日期：——