[Pt(2,2’-bipyridine)(2-naphthylethylene-1,2-dithiolate)] | 1402662-15-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: [Pt(2,2’-bipyridine)(2-naphthylethylene-1,2-dithiolate)]
• 英文别名: [Pt(bipy)(Naph-edt)]；(2,2'-bipyridine)(2-naphthylethylene-1,2-dithiolate)platinum(II)
• CAS: 1402662-15-0
• 化学式: C₂₂H₁₆N₂PtS₂
• 分子量: 567.594
• InChiKey: FQQQKSUXVNKORZ-ARWCDVPCSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  (2,2-联吡啶)二氯铂(II) 、 4-naphthyl-1,3-dithio-2-one 在 乙醇 作用下， 以 四氢呋喃 为溶剂， 反应 168.0h， 以70%的产率得到[Pt(2,2’-bipyridine)(2-naphthylethylene-1,2-dithiolate)]
  参考文献：
  名称：

  二亚胺二硫代铂盐络合物作为一种用于原始光电检测器的新型光导化合物：[Pt（bipy）（Naph-edt）]的案例研究（bipy = 2,2'-联吡啶； Naph-edt2-- = 2-萘基乙烯-1 ，2-二硫代）

  摘要：

  研究了铂二亚胺-二硫醇盐络合物[Pt（bipy）（Naph-edt）]（1 ; bipy = 2,2'-bipyridine; Naph-edt 2- = 2-萘基乙烯-1,2-二硫醇盐）的光电导性能。在具有四个复杂单元的模型组件上的DFT计算表明，在原型光电探测器上测得的高外部量子效率与可见光区域中电子激发的分子间特性相关。

  DOI：

  10.1039/d1dt01288f

文献信息

• Structure–Property Relationships in Pt ^II Diimine‐Dithiolate Nonlinear Optical Chromophores Based on Arylethylene‐1,2‐dithiolate and 2‐Thioxothiazoline‐4,5‐dithiolate
  作者：Anna Pintus、M. Carla Aragoni、Nathalie Bellec、Francesco A. Devillanova、Dominique Lorcy、Francesco Isaia、Vito Lippolis、Rebecca A. M. Randall、Thierry Roisnel、Alexandra M. Z. Slawin、J. Derek Woollins、Massimiliano Arca

  DOI：10.1002/ejic.201200346

  日期：2012.8

  AbstractEighteen new [PtII(N∧N)(S∧S)] complexes [23–40; N∧N = diimine: 2,2′‐bipyridine, 1,10‐phenanthroline and alkyl/aryl‐substituted derivatives; S∧S = arylethylene‐1,2‐dithiolate (R‐edt2–: R = phenyl, 2‐naphthyl, 1‐pyrenyl), N‐substituted 2‐thioxothiazoline‐4,5‐dithiolate (R‐dmet2–: R = methyl, ethyl, phenyl)] have been synthesized and characterized by spectroscopic (UV/Vis/NIR, fluorescence) and electrochemical (CV) measurements. Single‐crystal X‐ray diffraction analysis allowed structural characterization of five of the complexes (27–29, 31, and 37). Structural modifications capable of affecting the nature and energies of the frontier molecular orbitals in these systems were assessed and hybrid DFT and time‐dependent (TD) DFT calculations, carried out both in the gas phase and in the presence of several solvents (CH2Cl2, CHCl3, CH3CN, acetone, thf, dmf, dmso, and toluene), allowed the trends observed in the voltammetric data and in the energies of the peculiar solvatochromic visible absorption bands to be rationalized. In addition, to evaluate the second‐order nonlinear optical properties of 23–40, first static hyperpolarizability values βtot were calculated both in the gas phase and in CH2Cl2, the highest values being obtained for [Pt(N∧N)(Me‐dmet)] complexes (N∧N = 4,4′‐diphenyl‐2,2′‐bipyridine and 4,7‐diphenyl‐1,10‐phenanthroline; βtot = 691 × 10–30 and 604 × 10–30 esu, respectively).