Synthesis, characterisation and theoretical studies on some piano-stool ruthenium and rhodium complexes containing substituted phenyl imidazole ligands

Singh, Ashish Kumar; Kumar, Prashant; Yadav, Mahendra; Pandey, Daya Shankar

doi:10.1016/j.jorganchem.2009.11.011

Cited by 29 publications

(18 citation statements)

References 43 publications

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“…Even if (2) and (3) were asymmetric with inequivalent phosphines, a doublet of doublets would have been expected, but the asymmetry could be partially removed on the NMR timescale. The signals are observed at -4.45, -7.17, and -7.18 ppm for complexes (1), (2), and (3), respectively, and the differences are connected with the increasing p-acceptor properties in the chloride, nitride, and isothiocyanate ligands. The (2) and (3) which suggests two triphenylphosphine groups, not in perfect trans positions.…”

Section: Spectroscopic Characterizationmentioning

confidence: 95%

“…Molecular geometries of the singlet ground state of complexes (1), (2), and (3) were fully optimized in the gas phase at the B3LYP level of theory. [23,24] For each complex, a frequency calculation was made, verifying that the optimized molecular structure corresponded to an energy minimum; thus, only positive frequencies were found.…”

Section: Methodsmentioning

confidence: 99%

“…Ewald sphere reflections were collected up to 2h 50.10. The unit cell parameters were determined from least-squares refinement of the setting angles of 6,947, 15,306, and 10,064 strongest reflections for complexes (1), (2), and (3), respectively. Details concerning crystal data and refinement are gathered in Table 1.…”

Section: Methodsmentioning

confidence: 99%

“…The electron-donor hydride ligand delivers electron density via backbonding to the antibonding orbitals of the CO, resulting in a decrease in the frequency of the CO vibration. However, the acceptor properties of the (pseudo)halide ligands vary as Cl -\ N 3 -\ NCS -and the positions of the mRu-H and mCO bands in the azide complex (2) suggest that this pseudohalide anion exerts a much weaker effect than isothiocyanate in these complexes. This is supported by the theoretically determined charge values which indicate charges on the Ru(II) centers of -0.905, -0.844, and -0.855 in (1), (2) and (3), respectively.…”

Section: Spectroscopic Characterizationmentioning

confidence: 99%

“…Hence, ligands containing pyridine rings have been widely studied, and their r-donor and p-acceptor properties are often interesting. Their combination with other donor atoms should in principle afford complexes with tunable spectroscopic properties [2]. 4-Pyrrolidinopyridine (py-4P) is a stronger electron donor N-heteroaromatic ligand compared with pyridine (py-4P pKa = 18.33; pyridine pKa = 12.53) [3].…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Chloride and pseudohalide hydride-carbonyl ruthenium(II) complexes with 4-pyrrolidinopyridine as co-ligand

Małecki

Maroń

2012

Transition Met Chem

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Chloride and pseudohalide (N 3 -, NCS -) hydride-carbonyl ruthenium(II) complexes with 4-pyrrolidinopyridine as co-ligand were synthesized and characterized by IR, 1 H, and 31 P NMR, electronic absorption and emission spectroscopy and X-ray crystallography. The electronic structures of the complexes were calculated by density functional theory (DFT) on their crystal structures. The spin-allowed singlet-singlet electronic transitions of the complexes were calculated by time-dependent DFT, and the UV-Vis spectra have been discussed on these basis. The emission properties of the complexes were also studied.

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Section: Spectroscopic Characterizationmentioning

confidence: 95%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Spectroscopic Characterizationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Chloride and pseudohalide hydride-carbonyl ruthenium(II) complexes with 4-pyrrolidinopyridine as co-ligand

Małecki

Maroń

2012

Transition Met Chem

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Spectroscopic, DFT and antimicrobial activity of Zn(II), Zr(IV), Ce(IV) and U(VI) complexes of N,N‐ chelated 4,6‐bis (4‐chlorophenyl)‐2‐amino‐1,2‐dihydropyridine‐3‐carbinitrile

Sadeek

El‐Hamid

Zordok

2018

Applied Organom Chemis

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Four novel metal complexes of 4,6‐bis (4‐chlorophenyl)‐2‐amino‐1,2‐dihydropyridine‐3‐carbinitrile (H2L) with Zn(II), Zr(IV), Ce(IV) and U(VI) were synthesized. The structure was elucidated using elemental analysis, melting point, molar conductivity; spectroscopic techniques (IR, 1H NMR, UV–Vis., mass spectra) as well as thermo gravimetric analysis. The spectroscopic data proved that H2L chelated with the metal ions as a bidentate ligand through Namino and Ncarbinitrile atoms. The molecular structure of the complexes was determined using density functional theory (DFT). The central metal ion in each complex is six‐coordinate and the angles around it vary from 62.74° to 166.46°; these values agree with distorted octahedral geometry. The calculated total energy of the complexes found in the region – 406.342 to −459.717 au and the dipole moment change from 4.675 to 13.171D. The antibacterial and antifungal activities of the ligand, metal salts and complexes were estimated on some microorganisms. The complexes showed significant antibacterial profile in comparison to the free ligand.

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Synthesis, characterization, and molecular structure of Ru(II) complex containing 2,5-pyridinedicarboxylic acid

Małecki

2011

Struct Chem

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This article presents a combined experimental and computational study of Ru(II) complex containing 2,5-pyridinedicarboxylic acid ligand. The novel complex [Ru(py-2,5-COOH) 2 (PPh 3 ) 2 ]Á3H 2 O has been obtained in the reaction of [RuCl 2 (PPh 3 ) 3 ] with 2,5-pyridinedicarboxylic acid in methanol and has been studied by IR, 1 H, 31 P NMR, UV-Vis spectroscopy, and X-ray crystallography. The electronic structure of [Ru(py-2,5-COOH) 2 (PPh 3 ) 2 ] has been calculated with the density functional theory (DFT) method. The spin-allowed electronic transitions of the complex have been calculated with the time-dependent DFT method, and the UV-Vis spectrum has been discussed on this basis and rationalized by determination of ligand field splitting (10Dq) and Racah's parameters from the experimental spectrum. The luminescence property of the complex has been examined.

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Synthesis, characterisation and theoretical studies on some piano-stool ruthenium and rhodium complexes containing substituted phenyl imidazole ligands

Cited by 29 publications

References 43 publications

Chloride and pseudohalide hydride-carbonyl ruthenium(II) complexes with 4-pyrrolidinopyridine as co-ligand

Chloride and pseudohalide hydride-carbonyl ruthenium(II) complexes with 4-pyrrolidinopyridine as co-ligand

Spectroscopic, DFT and antimicrobial activity of Zn(II), Zr(IV), Ce(IV) and U(VI) complexes of N,N‐ chelated 4,6‐bis (4‐chlorophenyl)‐2‐amino‐1,2‐dihydropyridine‐3‐carbinitrile

Synthesis, characterization, and molecular structure of Ru(II) complex containing 2,5-pyridinedicarboxylic acid

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