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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Stabilizing g-States in Centrosymmetric Tetrapyrroles: Two-Photon-Absorbing Porphyrins with Bright Phosphorescence
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Stabilizing g-States in Centrosymmetric Tetrapyrroles: Two-Photon-Absorbing Porphyrins with Bright Phosphorescence

机译：稳定在亚里索二元四吡咯中的G态：具有明亮磷光的双光子吸收卟啉

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摘要

Using time-dependent density functional theory (TDDFT) and sum-overstates (SOS) formalism, we predicted significant stabilization of 2P-active g-states in a compact fully symmetric porphyrin, in which all four pyrrolic fragments are fused with phathalimide residues via the beta-carbon positions. The synthesis of a soluble, nonaggregating meso-unsubstituted tetraarylphthalimidoporphyrin (TAPIP) was then developed, and the spectroscopic measurements confirmed that a strongly 2P-active state in this porphyrin is stabilized below the B (Soret) state level. Single-crystal X-ray analysis revealed near-ideally planar geometry of the TAPIP macrocycle, while its tetra-meso-arylated analogue (meso-Ar(4)TAPIP) was found to be highly saddled. Consistent with these structural features, Pt meso-Ar(4)TAPIP phosphoresces rather weakly (phi(phos) = 0.05 in DMF at 22 C), while both Pt and Pd complexes of TAPIP are highly phosphorescent (phi(phos) = 0.45 and 0.23, respectively). In addition PdTAPIP exhibits non-negligible thermally activated (E-type) delayed fluorescence (phi(fl)(d) similar to 0.012). Taken together, these photophysical properties make metal complexes of meso-unsubstituted tetaarylphthalimidoporphyrins the brightest 2P-absorbing phosphorescent chromophores known to date.
机译：使用时间相关的密度泛函理论（TDDFT）及和夸大（SOS）形式主义，我们预测的2P-活性的显著稳定在一个紧凑的完全对称的卟啉，其中所有四个吡咯片段通过融合与phathalimide残基的G-状态β碳原子的位置。然后可溶性的合成，nonaggregating内消旋 - 未取代tetraarylphthalimidoporphyrin（TAPIP）的开发，以及光谱测量证实，在此卟啉强2P-活性状态稳定下面的B（索雷）状态水平。单晶X-射线分析揭示的TAPIP大环的近理想平面的几何形状，而它的四 - 内消旋 - 芳基化类似物（内消旋的Ar（4）TAPIP）被发现是高度背负。与这些结构特征相一致，铂内消旋的Ar（4）TAPIP phosphoresces相当弱（PHI（PHOS）=在DMF 0.05在22℃），而TAPIP的两个Pt和Pd的配合物是高度磷光（PHI（PHOS）= 0.45和0.23，分别地）。此外PdTAPIP表现出不可忽略的热活化（E型）延迟荧光（PHI（FL）（d）以相同的0.012）。总之，这些光物理性质使内消旋 - 未取代的tetaarylphthalimidoporphyrins的金属络合物迄今已知的亮2P吸收磷光发色团。

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