(1,10-phenanthroline)(2-naphtnylethylene-1,2-dithiolate)platinum(II) | 1402662-35-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: (1,10-phenanthroline)(2-naphtnylethylene-1,2-dithiolate)platinum(II)
• CAS: 1402662-35-4
• 化学式: C₂₄H₁₆N₂PtS₂
• 分子量: 591.616
• InChiKey: DNLCZWYPFGRMQW-HNTNAPOYSA-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：

  二氯(1,10-亚铁试剂)铂(II) 、 4-naphthyl-1,3-dithio-2-one 在 NaOC₂H₅ 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 生成 (1,10-phenanthroline)(2-naphtnylethylene-1,2-dithiolate)platinum(II)
  参考文献：
  名称：

  Structure–Property Relationships in Pt ^II Diimine‐Dithiolate Nonlinear Optical Chromophores Based on Arylethylene‐1,2‐dithiolate and 2‐Thioxothiazoline‐4,5‐dithiolate

  摘要：

  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).

  DOI：

  10.1002/ejic.201200346