[Pt(tetrahydrothiophene)(ethyl 2,6-diphenylisonicotinate(-2H))] | 1352657-26-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: [Pt(tetrahydrothiophene)(ethyl 2,6-diphenylisonicotinate(-2H))]
• 英文别名: [Pt(tht)(ethyl 2,6-diphenylisonicotinate(-2H))]；[(ethyl 2,6-diphenylisonicotinate(2-))Pt(tht)]；ethyl 2,6-di(phenyl)pyridine-4-carboxylate;platinum(2+);thiolane
• CAS: 1352657-26-1
• 化学式: C₂₄H₂₃NO₂PtS
• 分子量: 584.598
• InChiKey: KHXXQPMMTONIMC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  29
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  64.5
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  ethyl 2,6-diphenylisonicotinate 在 Na₂CO₃ 作用下， 以 甲醇 、 水 、 溶剂黄146 、 二甲基亚砜 为溶剂， 生成 [Pt(tetrahydrothiophene)(ethyl 2,6-diphenylisonicotinate(-2H))]
  参考文献：
  名称：

  新的C ∧ ň ∧ c之二-环金属铂（II）配合物的合成，结构和光物理性质

  摘要：

  一个新的配位体的反应，乙基2,6- diphenylisonicotinate（ETO 2 C-C ∧ Ñ ∧ C-H 2），其中K 2氯铂酸4在乙酸，得到monocyclometalated络合物[{（ETO 2 C-C ∧ Ñ ∧ C-H）的Pt（μ-Cl）的} 2 ]（1），其变换为双-环金属化衍生物[PT（ETO 2 C-C ∧ ñ ∧ C）（DMSO）]（2）当在热加热DMSO。配合物2是制备一系列新的中性单核双环金属化配合物[Pt（EtO 2 C–C∧ Ñ ∧ C）（L）]（L = THT（3），PPH 3（4），CN-吨BU（5），吡啶（6），py-吨卜（7），PY-NH 2（8），py-CN（9），py-CONH 2（10））。这些新的配合物已通过光谱表征，结构为2 – 10已经通过晶体学确定。在每个晶体结构中，单个分子以头到尾的方式堆积。非共价相互作用，包括π··π，CH

  DOI：

  10.1021/om200589q

文献信息

• Heteropolynuclear Pt(II)–M(I) Clusters with a C^∧N^∧C Biscyclometalated Ligand
  作者：Sara Fuertes、Christopher H. Woodall、Paul R. Raithby、Violeta Sicilia

  DOI：10.1021/om300170j

  日期：2012.6.11

  The mononuclear complex [(EtO2C-C boolean AND N boolean AND C)Pt(dmpyz)] (1) (dmpyz = 2,5-dimethylpyrazine) has been synthesized by reaction of [(EtO2C-C boolean AND N boolean AND C)Pt(dmso)] (A) with dmpyz in a 1:1 molar ratio in dichloromethane. Complex 1 is the precursor for preparing the homodinuclear complex [(EtO2C-C boolean AND N boolean AND C)Pt}(2)(mu-dmpyz)] (2) and the heterotrinuclear clusters [(EtO2C-C boolean AND N boolean AND C)Pt(dmpyz)}(2)M]X (M = Cu, X = PF6 (3); M = Ag, X = BF4 (4)). Compounds 1, 2, and 4 were studied by X-ray diffraction methods. In the crystal packing of 1 and 2, the molecules display short intermolecular pi center dot center dot center dot pi contacts, which control the solid-state emissive behavior. X-ray study on 4 shows two [Pt2Ag] sandwich-type clusters in the asymmetric unit, both with the two square-planar "(R-CNC)Pt(dmpyz)" moieties stabilized by two Pt -> Ag donor-acceptor bonds as well as by eta(1)- and eta(2)-Ag-C interactions. Intramolecular pi-pi contacts were found between the pyridine rings of the CNC ligands within the same Pt2Ag cluster. H-1 and Pt-195 NMR studies confirm that the Pt2M cluster is also retained in solution at room temperature. Pt-195 NMR spectra of 3 and 4 show signals shifted significantly downfield when comparing with that for the monomer (1), which is attributed to the presence of Pt M dative bonds. At lower temperatures (T = 193 K), the copper derivative definitely falls apart, whereas the silver one still holds up unbroken. In the solid state at 77 K, compounds 1-4 give red emissions arising from (3)pi pi excited states due to the intra- or intermolecular pi-pi contacts observed in the crystal structures. As expected, in glassy solutions (77 K), compound 3 displays analogous emissions to those from the starting material (1). Complexes 1 and 2 show structured emission bands that are particularly sensitive to the lambda(ex) (HE and LE). In contrast, 4 displays an unstructured emission at 680 nm with a shoulder at 556 nm; both are not dependent on the lambda(ex) DFT and TDDFT computational studies have been performed on 1 and 2, which support the conclusions drawn from the photophysical studies.