Crystallographic and Computational Electron Density of dx2-y2 Orbitals of Azo-Schiff Base Metal Complexes Using Conventional Programs

Takiguchi, Yuji; Onami, Yuika; Haraguchi, Tomoyuki; Akitsu, Takashiro

doi:10.3390/molecules26030551

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Crystallographic and Computational Electron Density of d_x2-y2 Orbitals of Azo-Schiff Base Metal Complexes Using Conventional Programs

Department of Chemistry, Faculty of Science, Tokyo University of Science, 1-3 Kagurazaka, Shinjuku-ku, Tokyo 162-8601, Japan

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Molecules 2021, 26(3), 551; https://doi.org/10.3390/molecules26030551

Submission received: 24 December 2020 / Revised: 12 January 2021 / Accepted: 20 January 2021 / Published: 21 January 2021

(This article belongs to the Special Issue Bonding in Inorganic and Coordination Compounds)

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Abstract

The crystal structures of two azobenzene derivative Schiff base metal complexes (new C₄₄H₄₀CuN₆O₂ of P-1 and known C₄₄H₃₈MnN₆O₇ of P2₁/c abbreviated as Cu and Mn, respectively) were (re-)determined experimentally using conventional X-ray analysis to obtain electron density using a PLATON program. Cu affords a four-coordinated square planar geometry, while Mn affords a hexa-coordinated distorted octahedral geometry whose apical sites are occupied by an acetate ion and water ligands, which are associated with hydrogen bonds. The π-π or CH-π and hydrogen bonding intermolecular interactions were found in both crystals, which were also analyzed using a Hirshfeld surface analysis program. To compare these results with experimental results, a density functional theory (DFT) calculation was also carried out based on the crystal structures to obtain calculated electron density using a conventional Gaussian program. These results revealed that the axial Mn-O coordination bonds of Mn were relatively weaker than the in-plane M-N or M-O coordination bonds.

Keywords: Schiff base; metal complex; electron density; coordination bond; DFT

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MDPI and ACS Style

Takiguchi, Y.; Onami, Y.; Haraguchi, T.; Akitsu, T. Crystallographic and Computational Electron Density of d_x2-y2 Orbitals of Azo-Schiff Base Metal Complexes Using Conventional Programs. Molecules 2021, 26, 551. https://doi.org/10.3390/molecules26030551

AMA Style

Takiguchi Y, Onami Y, Haraguchi T, Akitsu T. Crystallographic and Computational Electron Density of d_x2-y2 Orbitals of Azo-Schiff Base Metal Complexes Using Conventional Programs. Molecules. 2021; 26(3):551. https://doi.org/10.3390/molecules26030551

Chicago/Turabian Style

Takiguchi, Yuji, Yuika Onami, Tomoyuki Haraguchi, and Takashiro Akitsu. 2021. "Crystallographic and Computational Electron Density of d_x2-y2 Orbitals of Azo-Schiff Base Metal Complexes Using Conventional Programs" Molecules 26, no. 3: 551. https://doi.org/10.3390/molecules26030551

APA Style

Takiguchi, Y., Onami, Y., Haraguchi, T., & Akitsu, T. (2021). Crystallographic and Computational Electron Density of d_x2-y2 Orbitals of Azo-Schiff Base Metal Complexes Using Conventional Programs. Molecules, 26(3), 551. https://doi.org/10.3390/molecules26030551

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Crystallographic and Computational Electron Density of d_x2-y2 Orbitals of Azo-Schiff Base Metal Complexes Using Conventional Programs

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