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首页> 外文期刊>Polyhedron: The International Journal for Inorganic and Organometallic Chemistry >Probing the 'Venus fly-trap' parameters of cyclo-octadiene in selected β-diketonato complexes of platinum(II) and the nickel-triad from a spectroscopic, X-ray crystallographic and DFT study
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Probing the 'Venus fly-trap' parameters of cyclo-octadiene in selected β-diketonato complexes of platinum(II) and the nickel-triad from a spectroscopic, X-ray crystallographic and DFT study

机译：通过光谱，X射线晶体学和DFT研究探索选定的铂（II）和镍三元组的β-二酮基络合物中环辛二烯的``维纳斯捕集阱''参数

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摘要

Synthetic, structural and theoretical studies of Pt(II) complexes of a series of β-diketonato ligands with a variation of sterics, namely acetylacetonato (acac) and thenyoltrifluoroactonato (thtfac), are reported. The crystal structures of [Pt(cod)(acac)]PF6(I), [Pt(cod)(acac)]BF 4(II) and [Pt(cod)(thtfac)]BF4(III) are presented while the complexes were characterized spectroscopically by IR, 1H and 13C NMR spectroscopy. DFT calculations of the group 10 transition metals in the nickel triad, utilising the model complex, [M(cod)(acac)] +, to gain further insights in the variation of the transition metal within the complex and the interactions with both the β-diketonato and cis,cis-1,5-cyclo-octadiene (cod) co-ordinating ligands are reported. In particular, the variation in the 'Venus fly-trap' bite and jaw dihedral angles, χ and ψ, is ca. 2° and 4°, respectively, and therefore quite small, but significant. The HOMO and LUMO energy gaps between the Ni(II) and Pd(II) complexes were insignificant, while that of Pt(II) is >1 eV higher than the corresponding 3rd and 4th row congener complexes.
机译：报道了一系列β-二酮基配体的Pt（II）配合物的合成，结构和理论研究，这些配体具有不同的空间位，即乙酰丙酮基（acac）和壬三氟乙酸根（thtfac）。给出了[Pt（cod）（acac）] PF6（I），[Pt（cod）（acac）] BF 4（II）和[Pt（cod）（thtfac）] BF4（III）的晶体结构。通过IR，1H和13C NMR光谱对复合物进行光谱表征。利用模型配合物[M（cod）（acac）] +对镍三元组中第10组过渡金属进行DFT计算，以进一步了解配合物中过渡金属的变化以及与β的相互作用-diketonato和顺，顺-1,5-环辛二烯（鳕鱼）配位体的报道。特别地，“金星捕蝇器”咬合和下颌二面角χ和ψ的变化约为ca。 2°和4°，因此非常小，但意义重大。 Ni（II）和Pd（II）配合物之间的HOMO和LUMO能隙微不足道，而Pt（II）的能隙比相应的第三行和第四行同类物高> 1 eV。

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