Co-crystal structures and Hirshfeld surface analysis of mesitylene and/or p-xylene solvated pseudopolymorphs of fully fluorinated Pd(II) complex

Yoshinori Ikumura; Yusuke Habuka; Akiko Hori

doi:10.1016/j.poly.2021.115035

Co-crystal structures and Hirshfeld surface analysis of mesitylene and/or p-xylene solvated pseudopolymorphs of fully fluorinated Pd(II) complex

Yoshinori Ikumura, Yusuke Habuka, Akiko Hori

Applied Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

The fully fluorinated complex, Pd(L)₂, comprised of one Pd²⁺ ion and two ligands, namely bis(pentafluorobenzoyl)methanido⁻ (L), was well crystallized with mesitylene (C₉H₁₂) and p-xylene (C₈H₁₀) as guest molecules to form unique co-crystals, Pd(L)₂·2C₉H₁₂ and Pd(L)₂·2C₈H₁₀, respectively, using a chloroform or ethyl acetate solution. In the crystals, the π-planes of the guest molecules closely interacted with the pentafluorophenyl groups of the complex through an π···π-hole interaction. By the combination of two guest molecules, a new crystal, Pd(L)₂·2C₉H₁₂·C₈H₁₀, was obtained and two mesitylene and one p-xylene molecules are quantitatively inserted into the crystal without any structural disorder, showing the good affinity of the guest molecules and the flexible shape changes of the complex.

Original language	English
Article number	115035
Journal	Polyhedron
Volume	197
DOIs	https://doi.org/10.1016/j.poly.2021.115035
Publication status	Published - 2021 Mar 15

Keywords

Crystal Engineering
Electrostatic interaction
Fluorinated ligands
Palladium
Supramolecular association

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry
Materials Chemistry

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10.1016/j.poly.2021.115035

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title = "Co-crystal structures and Hirshfeld surface analysis of mesitylene and/or p-xylene solvated pseudopolymorphs of fully fluorinated Pd(II) complex",

abstract = "The fully fluorinated complex, Pd(L)2, comprised of one Pd2+ ion and two ligands, namely bis(pentafluorobenzoyl)methanido− (L), was well crystallized with mesitylene (C9H12) and p-xylene (C8H10) as guest molecules to form unique co-crystals, Pd(L)2·2C9H12 and Pd(L)2·2C8H10, respectively, using a chloroform or ethyl acetate solution. In the crystals, the π-planes of the guest molecules closely interacted with the pentafluorophenyl groups of the complex through an π···π-hole interaction. By the combination of two guest molecules, a new crystal, Pd(L)2·2C9H12·C8H10, was obtained and two mesitylene and one p-xylene molecules are quantitatively inserted into the crystal without any structural disorder, showing the good affinity of the guest molecules and the flexible shape changes of the complex.",

keywords = "Crystal Engineering, Electrostatic interaction, Fluorinated ligands, Palladium, Supramolecular association",

author = "Yoshinori Ikumura and Yusuke Habuka and Akiko Hori",

note = "Publisher Copyright: {\textcopyright} 2021 Elsevier Ltd",

year = "2021",

month = mar,

day = "15",

doi = "10.1016/j.poly.2021.115035",

language = "English",

volume = "197",

journal = "Polyhedron",

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T1 - Co-crystal structures and Hirshfeld surface analysis of mesitylene and/or p-xylene solvated pseudopolymorphs of fully fluorinated Pd(II) complex

AU - Ikumura, Yoshinori

AU - Habuka, Yusuke

AU - Hori, Akiko

PY - 2021/3/15

Y1 - 2021/3/15

N2 - The fully fluorinated complex, Pd(L)2, comprised of one Pd2+ ion and two ligands, namely bis(pentafluorobenzoyl)methanido− (L), was well crystallized with mesitylene (C9H12) and p-xylene (C8H10) as guest molecules to form unique co-crystals, Pd(L)2·2C9H12 and Pd(L)2·2C8H10, respectively, using a chloroform or ethyl acetate solution. In the crystals, the π-planes of the guest molecules closely interacted with the pentafluorophenyl groups of the complex through an π···π-hole interaction. By the combination of two guest molecules, a new crystal, Pd(L)2·2C9H12·C8H10, was obtained and two mesitylene and one p-xylene molecules are quantitatively inserted into the crystal without any structural disorder, showing the good affinity of the guest molecules and the flexible shape changes of the complex.

AB - The fully fluorinated complex, Pd(L)2, comprised of one Pd2+ ion and two ligands, namely bis(pentafluorobenzoyl)methanido− (L), was well crystallized with mesitylene (C9H12) and p-xylene (C8H10) as guest molecules to form unique co-crystals, Pd(L)2·2C9H12 and Pd(L)2·2C8H10, respectively, using a chloroform or ethyl acetate solution. In the crystals, the π-planes of the guest molecules closely interacted with the pentafluorophenyl groups of the complex through an π···π-hole interaction. By the combination of two guest molecules, a new crystal, Pd(L)2·2C9H12·C8H10, was obtained and two mesitylene and one p-xylene molecules are quantitatively inserted into the crystal without any structural disorder, showing the good affinity of the guest molecules and the flexible shape changes of the complex.

KW - Crystal Engineering

KW - Electrostatic interaction

KW - Fluorinated ligands

KW - Palladium

KW - Supramolecular association

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JO - Polyhedron

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Co-crystal structures and Hirshfeld surface analysis of mesitylene and/or p-xylene solvated pseudopolymorphs of fully fluorinated Pd(II) complex

Abstract

Keywords

ASJC Scopus subject areas

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