2-(1,3-diselenol-2-ylidene)-5-bis(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalene | 208984-72-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二硫醇
• 英文名称: 2-(1,3-diselenol-2-ylidene)-5-bis(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalene
• 英文别名: ST-TTP；5-(1,3-Diselenol-2-ylidene)-2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole；5-(1,3-diselenol-2-ylidene)-2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole
• CAS: 208984-72-9
• 化学式: C₁₀H₄S₆Se₂
• 分子量: 474.458
• InChiKey: IOYQRNBTVDDIGU-UHFFFAOYSA-N

物化性质

• 沸点：
  441.0±45.0 °C(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.17
• 重原子数：
  18
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  152
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1,1,2-三氯乙烷 、 2-(1,3-diselenol-2-ylidene)-5-bis(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalene 、 (Bu4N)3[Re6S6Cl8] 以 1,1,2-三氯乙烷 为溶剂， 生成 (2-(1,3-diselenol-2-ylidene)-5-(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalene)6[Re6S6Cl8]*2(1,1,2-trichloroethane)
  参考文献：
  名称：

  Modulating the Framework Negative Charge Density in the System [BDT−TTP^•+]/[Re₆S₅Cl₉^1-]/[Re₆(S/Se)₆Cl₈^2-]/[Re₆S₇Cl₇^3-]:  Templating by Isosteric Cluster Anions of Identical Symmetry and Shape, Variations of Incommensurate Band Filling, and Electronic Structure in 2D Metals

  摘要：

  A series of 2D metals, beta-(BDT-TTP)(6)[Re6S5Cl8].(CHCl2-CHCl2)(2), 2; beta-(ST-TTP)(6)[Re6S6Cl8]center dot(CH2Cl-CHCl2)(2), 3; beta-(BDT-TTP)(7)[Re6S6Cl8](0.5)[Re6S7Cl7](0.5)center dot(CH2Cl2), 4; beta-(BDT-TTP)(7)[Re6Se6Cl8](0.5)[Re6S7Cl7](0.5)center dot(CH2Cl2), 5; beta-(BDT-TTP)(8)[Re6S7Cl7]center dot(CH2Cl2)(4), 6 (BDT-TTP and ST-TTP are 2,5-bis(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalene and 2-(1,3-diselenol-2-ylidene)-5(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalene, respectively) is reported to have one single beta-slab layered topology despite successive increases of the cluster anion negative charge. The charge density within the templating composite inorganic-neutral molecule slab is shown to remain above a threshold of ca. one negative charge per square nanometer, that is, for cluster anions with two negative charges and higher. Conversely, discrete stacks are shown to be stabilized instead in the semiconducting salts (BDT-TTP)(2)[Re6S5Cl9], 1 where the cluster anion bears one negative charge only. The electronic structure of salts 2-6 is shown to be very stable and kept almost intact across the series. The templating strategy is shown to fulfill its anticipated potential for deliberate installment of incommensurate band fillings in molecular metals. The deliberate admixture of the 6:1 and 8:1 structures yields novel phases with a 7:1 stoichiometry with the anticipated crystal and electronic structures. The action at the organic-inorganic interface triggered by changing the anion charge yet keeping its shape and volume identical, which ultimately governs the shape of the unit cell, is of paramount importance in defining the Fermi surface of these metallic salts. The present BDT-TTP salts thus provide a series of materials with strongly related but subtly different Fermi surfaces worthy of many physical studies. Shubnikov-de Haas measurements are expected to be particularly interesting since they are especially sensitive to, the details of the Fermi surface.

  DOI：

  10.1021/ja074774s

文献信息

• Modulating the Framework Negative Charge Density in the System [BDT−TTP^•⁺]/[Re₆S₅Cl₉¹^-]/[Re₆(S/Se)₆Cl₈²^-]/[Re₆S₇Cl₇³^-]:  Templating by Isosteric Cluster Anions of Identical Symmetry and Shape, Variations of Incommensurate Band Filling, and Electronic Structure in 2D Metals
  作者：Sandrine Perruchas、Kamal Boubekeur、Enric Canadell、Yohji Misaki、Pascale Auban-Senzier、Claude Pasquier、Patrick Batail

  DOI：10.1021/ja074774s

  日期：2008.3.1

  A series of 2D metals, beta-(BDT-TTP)(6)[Re6S5Cl8].(CHCl2-CHCl2)(2), 2; beta-(ST-TTP)(6)[Re6S6Cl8]center dot(CH2Cl-CHCl2)(2), 3; beta-(BDT-TTP)(7)[Re6S6Cl8](0.5)[Re6S7Cl7](0.5)center dot(CH2Cl2), 4; beta-(BDT-TTP)(7)[Re6Se6Cl8](0.5)[Re6S7Cl7](0.5)center dot(CH2Cl2), 5; beta-(BDT-TTP)(8)[Re6S7Cl7]center dot(CH2Cl2)(4), 6 (BDT-TTP and ST-TTP are 2,5-bis(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalene and 2-(1,3-diselenol-2-ylidene)-5(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalene, respectively) is reported to have one single beta-slab layered topology despite successive increases of the cluster anion negative charge. The charge density within the templating composite inorganic-neutral molecule slab is shown to remain above a threshold of ca. one negative charge per square nanometer, that is, for cluster anions with two negative charges and higher. Conversely, discrete stacks are shown to be stabilized instead in the semiconducting salts (BDT-TTP)(2)[Re6S5Cl9], 1 where the cluster anion bears one negative charge only. The electronic structure of salts 2-6 is shown to be very stable and kept almost intact across the series. The templating strategy is shown to fulfill its anticipated potential for deliberate installment of incommensurate band fillings in molecular metals. The deliberate admixture of the 6:1 and 8:1 structures yields novel phases with a 7:1 stoichiometry with the anticipated crystal and electronic structures. The action at the organic-inorganic interface triggered by changing the anion charge yet keeping its shape and volume identical, which ultimately governs the shape of the unit cell, is of paramount importance in defining the Fermi surface of these metallic salts. The present BDT-TTP salts thus provide a series of materials with strongly related but subtly different Fermi surfaces worthy of many physical studies. Shubnikov-de Haas measurements are expected to be particularly interesting since they are especially sensitive to, the details of the Fermi surface.