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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Electronic Structure of Metallophthalocyanines, MPc (M = Fe, Co, Ni, Cu, Zn, Mg) and Fluorinated MPc
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Electronic Structure of Metallophthalocyanines, MPc (M = Fe, Co, Ni, Cu, Zn, Mg) and Fluorinated MPc

机译：金属金属酞菁，MPC（M = Fe，Co，Ni，Cu，Zn，Mg）和氟化MPC的电子结构

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摘要

We compute the electronic structure and optical excitation energies of metal-free and transition-metal phthalocyanines (H2Pc and MPc for M = Fe, Co, Ni, Cu, Zn, Mg) using density functional theory with optimally tuned range-separated hybrid functionals (OT-RSH). We show that the OT-RSH approach provides photoemission spectra in quantitative agreement with experiments as well as optical band gaps within 10% of their experimental values, capturing the interplay of localized d-states and delocalized pi-pi* states for these organometallic compounds. We examine the tunability of MPcs and H2Pc through fluorination, resulting in quasi-rigid shifts of the molecular orbital energies by up to 0.7 eV. Our comprehensive data set provides a new computational benchmark for gas-phase phthalocyanines, significantly improving upon other density-functional-theory-based approaches.
机译：我们利用密度泛函理论和最佳调谐范围分离杂化泛函（OT-RSH）计算了无金属酞菁和过渡金属酞菁（M=Fe，Co，Ni，Cu，Zn，Mg的H2Pc和MPc）的电子结构和光激发能。我们表明，OT-RSH方法提供了与实验定量一致的光电发射光谱，以及在其实验值的10%范围内的光学带隙，捕捉了这些有机金属化合物的局域d态和离域π*态的相互作用。我们研究了MPcs和H2Pc通过氟化的可调谐性，导致分子轨道能量的准刚性位移高达0.7 eV。我们的综合数据集为气相酞菁提供了一个新的计算基准，大大改进了其他基于密度泛函理论的方法。

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