In this work, we report a theoretical study on the structural, vibrational, and electronic properties of 4-((furan-2-ylmethyl)sulfonyl)-substituted zinc(II) phthalocyanine. We start to study the performance of DFT functionals for the unsubstituted systems using the B97D3, B3LYP, M06-2X, PBE1PBE, and BMK functionals. The B97D3 functional with a dispersion correction is in good agreement with the theoretical and experimental results, which suggests that the D3 dispersion plays an essential role in the study of different properties of zinc phthalocyanine. Using the B97D3 functional with def2 TZVP for Zn and 6-311+G(d,p) for the other atoms, we determine the structural, vibrational, and electronic properties of 4-((furan-2-ylmethyl)sulfonyl)-substituted zinc(II) phthalocyanine. We notice that the HOMO is localized on both substituent and zinc(II) phthalocyanine but the LUMO is the same as in the unsubstituted compound. This demonstrates a higher absorption wavelength in agreement with the experimental results of this substituted system.

中文翻译：

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4-((呋喃-2-基甲基)磺酰基)-取代的锌(II)酞菁的 DFT 和 TDDFT 研究：具有 Becke-Johnson 阻尼校正的 Grimme 分散体的重要性和替代物效应

在这项工作中，我们报告了关于 4-((呋喃-2-基甲基) 磺酰基)-取代的锌 (II) 酞菁的结构、振动和电子特性的理论研究。我们开始使用 B97D3、B3LYP、M06-2X、PBE1PBE 和 BMK 泛函研究未取代系统的 DFT 泛函的性能。具有色散校正功能的 B97D3 泛函与理论和实验结果非常吻合，这表明 D3 色散在锌酞菁不同性质的研究中起着至关重要的作用。使用 B97D3 对 Zn 具有 def2 TZVP 功能，对其他原子使用 6-311+G(d,p)，我们确定了 4-((furan-2-ylmethyl)sulfonyl)-取代的结构、振动和电子特性锌（II）酞菁。我们注意到 HOMO 位于取代基和锌 (II) 酞菁上，但 LUMO 与未取代化合物中的相同。这表明更高的吸收波长与该替代系统的实验结果一致。