Synthesis, X-ray crystal structure and determination of non-covalent interactions through Hirshfeld surface analysis of a pure red emitting asymmetrical octacoordinated Sm(III) complex

Rashid Ilmi; Sevgi Kansız; Nawal K. Al Rasbi; John Husband; Necmi Dege; Muhammad S. Khan

doi:10.1016/j.poly.2023.116673

Synthesis, X-ray crystal structure and determination of non-covalent interactions through Hirshfeld surface analysis of a pure red emitting asymmetrical octacoordinated Sm(III) complex

Rashid Ilmi^*, Sevgi Kansız, Nawal K. Al Rasbi, John Husband, Necmi Dege, Muhammad S. Khan

^*Corresponding author for this work

Chemistry

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

2 Citations (Scopus)

Abstract

A new organo-samarium complex [Sm(tfac)₃(DPEPO)] (Sm1) has been synthesized by incorporating trifluoroacetylacetone (tfac) as the primary antenna ligand and bis(2-(diphenylphosphino)phenyl)ether oxide (DPEPO) as the ancillary ligand. The structure of the complex was established by single crystal X-ray diffraction (SC-XRD) analysis, which shows that the coordination sphere is composed of a EuO₆O₂ core (octacoordinated). Continuous shape measures (CShMs) further revealed that the geometry around Sm(III) is trigonal dodecahedral with approximate D_2d-symmetry. Different non-covalent interactions (NCIs) and their % contribution to the supramolecular structure and their role in stabilizing the structure were determined by Hirshfeld surface analysis. Photophysical properties of the complex were determined in the solid-state and in DCM solution. The complex emits brilliant red emission in the solid-state and in DCM solution with excited state lifetime in microsecond regime and relative quantum yield of 2.5±10 % in solution.

Original language	English
Article number	116673
Journal	Polyhedron
Volume	246
DOIs	https://doi.org/10.1016/j.poly.2023.116673
Publication status	Published - Dec 1 2023

Keywords

Hirshfeld surface analysis
Red emission
Samarium(III) complexes
β-diketone

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry
Materials Chemistry

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title = "Synthesis, X-ray crystal structure and determination of non-covalent interactions through Hirshfeld surface analysis of a pure red emitting asymmetrical octacoordinated Sm(III) complex",

abstract = "A new organo-samarium complex [Sm(tfac)3(DPEPO)] (Sm1) has been synthesized by incorporating trifluoroacetylacetone (tfac) as the primary antenna ligand and bis(2-(diphenylphosphino)phenyl)ether oxide (DPEPO) as the ancillary ligand. The structure of the complex was established by single crystal X-ray diffraction (SC-XRD) analysis, which shows that the coordination sphere is composed of a EuO6O2 core (octacoordinated). Continuous shape measures (CShMs) further revealed that the geometry around Sm(III) is trigonal dodecahedral with approximate D2d-symmetry. Different non-covalent interactions (NCIs) and their % contribution to the supramolecular structure and their role in stabilizing the structure were determined by Hirshfeld surface analysis. Photophysical properties of the complex were determined in the solid-state and in DCM solution. The complex emits brilliant red emission in the solid-state and in DCM solution with excited state lifetime in microsecond regime and relative quantum yield of 2.5±10 % in solution.",

keywords = "Hirshfeld surface analysis, Red emission, Samarium(III) complexes, β-diketone",

author = "Rashid Ilmi and Sevgi Kansız and {Al Rasbi}, {Nawal K.} and John Husband and Necmi Dege and Khan, {Muhammad S.}",

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year = "2023",

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doi = "10.1016/j.poly.2023.116673",

language = "English",

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T1 - Synthesis, X-ray crystal structure and determination of non-covalent interactions through Hirshfeld surface analysis of a pure red emitting asymmetrical octacoordinated Sm(III) complex

AU - Ilmi, Rashid

AU - Kansız, Sevgi

AU - Al Rasbi, Nawal K.

AU - Husband, John

AU - Dege, Necmi

AU - Khan, Muhammad S.

PY - 2023/12/1

Y1 - 2023/12/1

N2 - A new organo-samarium complex [Sm(tfac)3(DPEPO)] (Sm1) has been synthesized by incorporating trifluoroacetylacetone (tfac) as the primary antenna ligand and bis(2-(diphenylphosphino)phenyl)ether oxide (DPEPO) as the ancillary ligand. The structure of the complex was established by single crystal X-ray diffraction (SC-XRD) analysis, which shows that the coordination sphere is composed of a EuO6O2 core (octacoordinated). Continuous shape measures (CShMs) further revealed that the geometry around Sm(III) is trigonal dodecahedral with approximate D2d-symmetry. Different non-covalent interactions (NCIs) and their % contribution to the supramolecular structure and their role in stabilizing the structure were determined by Hirshfeld surface analysis. Photophysical properties of the complex were determined in the solid-state and in DCM solution. The complex emits brilliant red emission in the solid-state and in DCM solution with excited state lifetime in microsecond regime and relative quantum yield of 2.5±10 % in solution.

AB - A new organo-samarium complex [Sm(tfac)3(DPEPO)] (Sm1) has been synthesized by incorporating trifluoroacetylacetone (tfac) as the primary antenna ligand and bis(2-(diphenylphosphino)phenyl)ether oxide (DPEPO) as the ancillary ligand. The structure of the complex was established by single crystal X-ray diffraction (SC-XRD) analysis, which shows that the coordination sphere is composed of a EuO6O2 core (octacoordinated). Continuous shape measures (CShMs) further revealed that the geometry around Sm(III) is trigonal dodecahedral with approximate D2d-symmetry. Different non-covalent interactions (NCIs) and their % contribution to the supramolecular structure and their role in stabilizing the structure were determined by Hirshfeld surface analysis. Photophysical properties of the complex were determined in the solid-state and in DCM solution. The complex emits brilliant red emission in the solid-state and in DCM solution with excited state lifetime in microsecond regime and relative quantum yield of 2.5±10 % in solution.

KW - Hirshfeld surface analysis

KW - Red emission

KW - Samarium(III) complexes

KW - β-diketone

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Synthesis, X-ray crystal structure and determination of non-covalent interactions through Hirshfeld surface analysis of a pure red emitting asymmetrical octacoordinated Sm(III) complex

Abstract

Keywords

ASJC Scopus subject areas

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