X-ray structure, electronic properties and density functional calculations: Trans-Dihalo (1-(4-phenylimino)-1-(phenylhydrazono)-propan-2-one) (4,4′-di-tert-butyl-2,2-bipyridine) ruthenium(II) complexes

Mousa Al-Noaimi; Basem F. Ali; Abdel Monem Rawashdeh; Zaher Judeh

doi:10.1016/j.poly.2010.08.027

X-ray structure, electronic properties and density functional calculations: Trans-Dihalo (1-(4-phenylimino)-1-(phenylhydrazono)-propan-2-one) (4,4′-di-tert-butyl-2,2-bipyridine) ruthenium(II) complexes

Mousa Al-Noaimi^*, Basem F. Ali, Abdel Monem Rawashdeh, Zaher Judeh

^*Corresponding author for this work

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

9 Citations (Scopus)

Abstract

The reaction of RuX₃ (X = F, CI, Br) with arylazoimine (PhNNC(COCH₃)NPh, Az) and (4,4′-di-tert-butyl-2,2-bipyridine, dtb) in refluxing ethanol affords a trans-[Ru(Az)(dtb)X₂]. These complexes have been characterized through spectroscopic (IR, UV/Vis, and NMR) and electrochemical (CV) techniques. The complex trans-[Ru(Az)(dtb)Cl ₂] has been X-ray crystallographically characterized. The crystals belong to the rhombohedral space group R3̄. The two chlorine atoms are trans to each other. The 4,4′-di-tert-butyl-2,2-bipyridine ligand is bent and the Az ligand rings are rotated, due to inter-ligands steric interactions between H atoms of opposite pyridyl units across the Ru center. These complexes display a cyclic voltammetric one-electron metal oxidation peak in acetonitrile near 1.2 V versus NHE. The electronic absorption spectra of these complexes show a strong band in the visible region which is assigned to a (Ru(II)-to- azomethine) MLCT transition based on TD-DFT calculations.

Original language	English
Pages (from-to)	3214-3219
Number of pages	6
Journal	Polyhedron
Volume	29
Issue number	17
DOIs	https://doi.org/10.1016/j.poly.2010.08.027
Publication status	Published - Nov 18 2010
Externally published	Yes

ASJC Scopus Subject Areas

Physical and Theoretical Chemistry
Inorganic Chemistry
Materials Chemistry

Keywords

Crystal structure
DFT calculations
Electrochemistry
Ru(II) polypyridyl
π-Back bonding

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10.1016/j.poly.2010.08.027

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@article{120e05f33e1c489f9bc61f1af3f9d2d6,

title = "X-ray structure, electronic properties and density functional calculations: Trans-Dihalo (1-(4-phenylimino)-1-(phenylhydrazono)-propan-2-one) (4,4′-di-tert-butyl-2,2-bipyridine) ruthenium(II) complexes",

abstract = "The reaction of RuX3 (X = F, CI, Br) with arylazoimine (PhNNC(COCH3)NPh, Az) and (4,4′-di-tert-butyl-2,2-bipyridine, dtb) in refluxing ethanol affords a trans-[Ru(Az)(dtb)X2]. These complexes have been characterized through spectroscopic (IR, UV/Vis, and NMR) and electrochemical (CV) techniques. The complex trans-[Ru(Az)(dtb)Cl 2] has been X-ray crystallographically characterized. The crystals belong to the rhombohedral space group R{\=3}. The two chlorine atoms are trans to each other. The 4,4′-di-tert-butyl-2,2-bipyridine ligand is bent and the Az ligand rings are rotated, due to inter-ligands steric interactions between H atoms of opposite pyridyl units across the Ru center. These complexes display a cyclic voltammetric one-electron metal oxidation peak in acetonitrile near 1.2 V versus NHE. The electronic absorption spectra of these complexes show a strong band in the visible region which is assigned to a (Ru(II)-to- azomethine) MLCT transition based on TD-DFT calculations.",

keywords = "Crystal structure, DFT calculations, Electrochemistry, Ru(II) polypyridyl, π-Back bonding",

author = "Mousa Al-Noaimi and Ali, \{Basem F.\} and Rawashdeh, \{Abdel Monem\} and Zaher Judeh",

year = "2010",

month = nov,

day = "18",

doi = "10.1016/j.poly.2010.08.027",

language = "English",

volume = "29",

pages = "3214--3219",

journal = "Polyhedron",

issn = "0277-5387",

publisher = "Elsevier Limited",

number = "17",

}

X-ray structure, electronic properties and density functional calculations: Trans-Dihalo (1-(4-phenylimino)-1-(phenylhydrazono)-propan-2-one) (4,4′-di-tert-butyl-2,2-bipyridine) ruthenium(II) complexes. / Al-Noaimi, Mousa; Ali, Basem F.; Rawashdeh, Abdel Monem et al.
In: Polyhedron, Vol. 29, No. 17, 18.11.2010, p. 3214-3219.

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

TY - JOUR

T1 - X-ray structure, electronic properties and density functional calculations

T2 - Trans-Dihalo (1-(4-phenylimino)-1-(phenylhydrazono)-propan-2-one) (4,4′-di-tert-butyl-2,2-bipyridine) ruthenium(II) complexes

AU - Al-Noaimi, Mousa

AU - Ali, Basem F.

AU - Rawashdeh, Abdel Monem

AU - Judeh, Zaher

PY - 2010/11/18

Y1 - 2010/11/18

N2 - The reaction of RuX3 (X = F, CI, Br) with arylazoimine (PhNNC(COCH3)NPh, Az) and (4,4′-di-tert-butyl-2,2-bipyridine, dtb) in refluxing ethanol affords a trans-[Ru(Az)(dtb)X2]. These complexes have been characterized through spectroscopic (IR, UV/Vis, and NMR) and electrochemical (CV) techniques. The complex trans-[Ru(Az)(dtb)Cl 2] has been X-ray crystallographically characterized. The crystals belong to the rhombohedral space group R3̄. The two chlorine atoms are trans to each other. The 4,4′-di-tert-butyl-2,2-bipyridine ligand is bent and the Az ligand rings are rotated, due to inter-ligands steric interactions between H atoms of opposite pyridyl units across the Ru center. These complexes display a cyclic voltammetric one-electron metal oxidation peak in acetonitrile near 1.2 V versus NHE. The electronic absorption spectra of these complexes show a strong band in the visible region which is assigned to a (Ru(II)-to- azomethine) MLCT transition based on TD-DFT calculations.

AB - The reaction of RuX3 (X = F, CI, Br) with arylazoimine (PhNNC(COCH3)NPh, Az) and (4,4′-di-tert-butyl-2,2-bipyridine, dtb) in refluxing ethanol affords a trans-[Ru(Az)(dtb)X2]. These complexes have been characterized through spectroscopic (IR, UV/Vis, and NMR) and electrochemical (CV) techniques. The complex trans-[Ru(Az)(dtb)Cl 2] has been X-ray crystallographically characterized. The crystals belong to the rhombohedral space group R3̄. The two chlorine atoms are trans to each other. The 4,4′-di-tert-butyl-2,2-bipyridine ligand is bent and the Az ligand rings are rotated, due to inter-ligands steric interactions between H atoms of opposite pyridyl units across the Ru center. These complexes display a cyclic voltammetric one-electron metal oxidation peak in acetonitrile near 1.2 V versus NHE. The electronic absorption spectra of these complexes show a strong band in the visible region which is assigned to a (Ru(II)-to- azomethine) MLCT transition based on TD-DFT calculations.

KW - Crystal structure

KW - DFT calculations

KW - Electrochemistry

KW - Ru(II) polypyridyl

KW - π-Back bonding

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U2 - 10.1016/j.poly.2010.08.027

DO - 10.1016/j.poly.2010.08.027

M3 - Article

AN - SCOPUS:78049530813

SN - 0277-5387

VL - 29

SP - 3214

EP - 3219

JO - Polyhedron

JF - Polyhedron

IS - 17

ER -

X-ray structure, electronic properties and density functional calculations: Trans-Dihalo (1-(4-phenylimino)-1-(phenylhydrazono)-propan-2-one) (4,4′-di-tert-butyl-2,2-bipyridine) ruthenium(II) complexes

Abstract

ASJC Scopus Subject Areas

Keywords

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