DFT and TDDFT Study of 4-((Furan-2-Ylmethyl)Sulfonyl)-Substituted ZINC(II) Phthalocyanine: Importance of Grimme Dispersion with A Becke–Johnson Damping Correction and the Substituent Effect
| Autor: | M. Khazri, K. Sahra, S. Messaoudi, B. Jamoussi, Anne Milet |
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| Rok vydání: | 2020 |
| Předmět: |
Sulfonyl
chemistry.chemical_classification Materials science Substituent chemistry.chemical_element Zinc Time-dependent density functional theory 010402 general chemistry 010403 inorganic & nuclear chemistry 01 natural sciences 0104 chemical sciences Inorganic Chemistry chemistry.chemical_compound chemistry Computational chemistry Furan Materials Chemistry Phthalocyanine Physical and Theoretical Chemistry Dispersion (chemistry) HOMO/LUMO |
| Zdroj: | Journal of Structural Chemistry. 61:844-851 |
| ISSN: | 1573-8779 0022-4766 |
| DOI: | 10.1134/s0022476620060025 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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