六氰基-1,3-丁二烯 | 5104-27-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 六氰基-1,3-丁二烯
• 中文别名: 1,1,2,3,4,4-六氰基-1,3-丁二烯；1,3-丁二烯-1,1,2,3,4,4-六甲腈
• 英文名称: hexacyanobutadiene
• 英文别名: Hexacyano-butadien-(1,3)；Buta-1,3-diene-1,1,2,3,4,4-hexacarbonitrile
• CAS: 5104-27-8
• 化学式: C₁₀N₆
• 分子量: 204.15
• InChiKey: XKHYPFFZHSGMBE-UHFFFAOYSA-N

物化性质

• 熔点：
  253-255 °C(Solv: benzene (71-43-2))
• 沸点：
  215.6±40.0 °C(Predicted)
• 密度：
  1.454±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.5
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  143
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 海关编码：
  2926909090

反应信息

• 作为反应物：
  描述：

  六氰基-1,3-丁二烯 在 碳酸氢钠 作用下， 以 乙腈 为溶剂， 生成 1-<1,2,2-Tricyano-cyclohexen-(4)-yl>-2,2-dicyano-acetaldehyd
  参考文献：
  名称：

  Hexacyanobutadiene

  摘要：

  DOI：

  10.1021/ja01068a026
• 作为产物：
  描述：

  sodium trans-1,1,2,3,4,4-hexacyanobutenediide 在 硝酸 作用下， 以 水 为溶剂， 生成 六氰基-1,3-丁二烯
  参考文献：
  名称：

  A three-valued photoelectrochemical logic device realising accept anything and consensus operations

  摘要：

  报道了一种新的混合材料应用于三值逻辑器件中的光电化学光电流开关效应（peps）。

  DOI：

  10.1039/c4cc09980j

文献信息

• ORGANIC ELECTROLUMINESCENT MATERIALS AND DEVICES
  申请人：Universal Display Corporation

  公开号：US20160072082A1

  公开（公告）日：2016-03-10

  Imidazophenanthridine ligands and metal complexes are provided. The compounds exhibit improved stability through a linking substitution that links a nitrogen bonded carbon of an imidizole ring to a carbon on the adjacent fused aryl ring. The compounds may be used in organic light emitting devices, particularly as emissive dopants, providing devices with improved efficiency, stability, and manufacturing. In particular, the compounds provided herein may be used in blue devices having high efficiency.

  提供了咪唑菲啉配体和金属配合物。这些化合物通过连接取代基展现出改善的稳定性，该连接将咪唑环的氮键合碳与相邻融合芳基环上的碳连接起来。这些化合物可以用于有机发光器件，特别是作为发射杂质，为设备提供改善的效率、稳定性和制造工艺。具体来说，本文提供的化合物可以用于具有高效率的蓝色器件。
• Hexaazaoctadecahydrocoronene (HOC). Structural and physical properties of [HOC]n (n = 0, 1+, 2+, 3+, 4+)
  作者：Joel S. Miller、David A. Dixon、Joseph C. Calabrese、Carlos Vazquez、Paul J. Krusic、Michael D. Ward、E. Wasserman、Richard L. Harlow

  DOI：10.1021/ja00157a058

  日期：1990.1

  (HOC)sup 2+}((BFsub 4})sup minus}})sub 2}, (HOC)sup 2+}((C(CN)sub 3})sup minus}})sub 2}, (HOC)sup 2+}(C(C(CN)sub 2})sub 3})sup 2minus}}, (HOC)sup 2+}(Ni(Ssub 2}-Csub 2}(CFsub 3})sub 2})sub 2}sup sm bullet}minus}})sub 2}, (HOC)sup sm bullet}3+}((PFsub 6})sup minus}})sub 3}, (HOC)sup sm bullet}3+}((SbFsub 6})sup minus}})sub 3}, and (HOC)sup 4+}((SbFsub 6})sup minus}})sub

  六氮杂十八氢可罗烯及其单阳离子、二阳离子、三阳离子和四阳离子 (HOC)sup n} (n = 0, 1+, 2+, 3+, 4+) 已制备并通过 X 射线衍射表征、EPR、磁化率以及电子和振动光谱。HOC, (HOC)sup sm bullet}+} (BFsub 4})sup minus}}, (HOC)sup sm bullet}+}(TCNE)sup sm bullet}minus} } (TCNE = 四氰基乙烯), (HOC)sup sm bullet}+} (Fsub 3}CSOsub 3})sup minus}}, (HOC)sup 2+}((PFsub 6})sup 减}})sub 2}, (HOC)sup 2+}((BFsub 4})sup minus}})sub 2}, (HOC)sup 2+ }((C(CN)sub
• Electron-Transfer Salts of 1,2,3,4,5-Pentamethylferrocene, Fe^II(C₅Me₅)(C₅H₅). Structure and Magnetic Properties of Two 1:1 and Two 2:3 Fe(C₅Me₅)(C₅H₅) Electron-Transfer Salts of Tetracyanoethylene
  作者：Joel S. Miller、Daniel T. Glatzhofer、Carlos Vazquez、R. Scott McLean、Joseph C. Calabrese、Will J. Marshall、James W. Raebiger

  DOI：10.1021/ic0013983

  日期：2001.4.1

  6-dicyanobenzoquinone)], results in formation of 1:1 charge-transfer salts of [Fe(III)CpCp]*]*+[A]*- composition. With A = TCNQ (7,7,8,8-tetracyano-p-quinodimethane) a 1:2 electron-transfer salt with FeCpCp forms. With A = TCNE (tetracyanoethylene) a pair of 1:1 salts as well as a pair of 2:3 salts of [FeCpCp]2[TCNE]3.S (S = CH2Cl2, THF) have been isolated and characterized by single-crystal X-ray diffraction. [FeCpCp][TCNE]

  Fe（II）（C5Me5）（C5H5），FeCpCp与过氰基受体A [A = C4（CN）6（六氰基丁二烯），TCNQF4（全氟-7,7,8,8-四氰基-对-喹二甲烷）的反应）和DDQ（2,3-dichloro-5,6-diyanobenzoquinone）]形成[Fe（III）CpCp] *] * + [A] *-组成的1：1电荷转移盐。其中A ＝ TCNQ（7,7,8,8-四氰基-对-喹二甲烷）与FeCpCp形成1：2电子转移盐。对于A = TCNE（四氰基乙烯），已分离出[FeCpCp] 2 [TCNE] 3.S（S = CH2Cl2，THF）的一对1：1盐和一对2：3盐，并通过单-晶体X射线衍射。[FeCpCp] [TCNE]由平行的1-DD（* +）A（*-）D（* +）A（*-）D（* +）A（*-）组成。MeCN具有由溶剂分子分隔的D（* +）A2（2-）D（* +）二聚体的
• Carbazole Derivative And Organic Light Emitting Element Using Same
  申请人：LG Chem, Ltd.

  公开号：US20190127327A1

  公开（公告）日：2019-05-02

  The present specification relates to a carbazole derivative of Chemical Formula 1, a coating composition including the carbazole derivative, an organic light emitting device using the same and a method for manufacturing the same.

  本规范涉及化学式1的咔唑衍生物，包括该咔唑衍生物的涂层组合物，使用该涂层组合物的有机发光器件以及制造该器件的方法。
• A stable and flexible dianion: 2­dicyanomethylene­1,1,3,4,5,5­hexacyanopentenediide (DHCP2−), and its complex formation
  作者：Gunzi Saito、Shuichi Sekizaki、Akihiko Konsha、Hideki Yamochi、Kiyoshi Matsumoto、Masami Kusunoki、Ken-ichi Sakaguchi

  DOI：10.1039/b006426m

  日期：——

  2-Dicyanomethylene-1,1,3,4,5,5-hexacyanopentene (DHCP) dianion, which had been reported as 2,3-bis(dicyanomethyl)-1,1,4,4-tetracyanobutadiene, was synthesized as a tetraalkylammonium salt from hexacyanobutadiene. The crystal structures of tetraalkylammonium (alkyl: methyl, ethyl), tetrathiafulvalene (TTF) and bisethylenedithio–TTF (BEDT–TTF or ET) salts were solved. Possible reaction processes to give DHCP were deduced based on its molecular structure. Fourteen solid charge transfer complexes, seven of which were highly conductive, were prepared with mainly TTF derivatives as electron donor. ET afforded two metallic complexes, one of which (ET1) showed a metal–insulator transition at 180 K and the other (ET2) retained metallic behavior down to 1.3 K. BEDO–TTF complex was metallic down to 4.2 K. The crystal, electronic and band structures and EPR parameters of ET1 and ET2 were studied. Both ET1 and ET2 have a β″-type packing mode with significantly different mutual orientation between ET and DHCP molecules. The polymorphism is relevant to both different conformations of DHCP; cis and trans, which demonstrate the flexibility of the molecular shape and conformation, and intermolecular atomic contacts between ET and DHCP molecules.

  2-Dicyanomethylene-1,1,3,4,5,5-hexacyanopentene (DHCP) dianion，曾被报道为 2,3-bis(dicyanomethyl)-1,1,4,4-tetracyanobutadiene，由 hexacyanobutadiene 合成为四烷基铵盐。解决了四烷基铵（烷基：甲基、乙基）、四硫富戊烯（TTF）和双亚乙基二硫代四氢丁烷（BEDTâTTF 或 ET）盐的晶体结构问题。根据 DHCP 的分子结构，推断出了生成 DHCP 的可能反应过程。主要以 TTF 衍生物为电子供体，制备了 14 种固体电荷转移络合物，其中 7 种具有高导电性。研究了 ET1 和 ET2 的晶体、电子和带状结构以及 EPR 参数。ET1和ET2都具有δâ³型堆积模式，ET分子和DHCP分子之间的相互取向明显不同。这种多态性与 DHCP 的顺式和反式两种不同构象有关，表明了分子形状和构象的灵活性，以及 ET 和 DHCP 分子之间的分子原子接触。