Synthesis, spectroscopic investigation, structural characterization and DFT calculation of the complexes [ReX2(N2COPh)(4-PhPyr)(PPh3)2] (X=Cl,Br)

Michalik, S.; Machura, B.; Kruszyński, Rafał; Kusz, Joachim; Krompiec, Michał

doi:10.1016/j.poly.2010.06.015

Cited by 2 publications

(1 citation statement)

References 43 publications

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“…Ligands containing pyrimidine rings are widely studied and their p-donor properties are interesting. Their combination with other donor atoms should in principle afford complexes with tunable spectroscopic properties [8][9][10]. The hydride ligand as a powerful r-donor is very efficient at compensating the electron deficiency at the metal center in hydride complexes.…”

Section: Introductionmentioning

confidence: 99%

A ruthenium(II) hydride carbonyl complex with 4-phenylpyrimidine as co-ligand

Małecki

Maroń

2012

Transition Met Chem

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The reaction of [RuHCl(CO)(PPh 3 ) 3 ] with 4-phenylpyrimidine gave a new ruthenium(II) complex, namely [RuHCl(CO)(PPh 3 ) 2 (pyrim-4-Ph)]. The complex has been studied by IR and UV-vis spectroscopy and by X-ray crystallography. The molecular orbitals of the complex have been calculated by density functional theory. The spin-allowed singlet-singlet electronic transitions of the complex have been calculated by time-dependent DFT, and the UV-vis spectrum of the compound has been discussed on this basis. The emission properties of the complex were also studied.

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Section: Introductionmentioning

confidence: 99%

A ruthenium(II) hydride carbonyl complex with 4-phenylpyrimidine as co-ligand

Małecki

Maroń

2012

Transition Met Chem

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Effect of protonation and hydrogen bonding on 2, 4, 6-substituted pyrimidine and its salt complex-experimental and theoretical evidence

Pillai¹,

Chellapan²

2014

J Mol Model

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Quantum molecular simulations of chemical systems can provide detailed information that is often inaccessible to direct experimental measurement. Pyrimidine is an interesting π-electron heterocyclic aromatic system which acts as the building block of many nucleic acid bases. The hydrogen bonds associated with the 2, 4, and 6-substituted pyrimidine and its hydrogen sulfate anion are considered for this current work. The experimental and computational evidence for the strength of these intra and intermolecular hydrogen are determined using vibrational spectra and quantum chemical calculations. Thus the effect of hydrogen bonding on the title compound is studied using its geometrical parameters, interaction energies, and vibrational spectra. Aromaticity and charge transfer studies have been performed to ascertain the aromatic behavior of the molecule. The PES scan studies have been done by varying the bond length to ascertain the protonation process of the compound. The IR spectral red shift (∼100 cm⁻¹), blue shift (∼97 cm⁻¹) and broadening of the polar stretching peaks shows the inter and intramolecular hydrogen bonding strength. Bond length alternation of proton donors along with the enormous interaction energies (∼0.5-150 kJ mol⁻¹) between the lone pair and proton donors provides clear evidence for this hydrogen bonding. The charge transfer due to the methyl substitutions which enhances the possibility of hydrogen bonding has been discussed. The main scope of this work is to study the protonation and hydrogen bonding associated with charge transfer which has great effect on the 2-amino-4, 6-dimethyl pyrimidinium hydrogen sulfate (ADHS) molecule.

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Synthesis, spectroscopic investigation, structural characterization and DFT calculation of the complexes [ReX2(N2COPh)(4-PhPyr)(PPh3)2] (X=Cl,Br)

Cited by 2 publications

References 43 publications

A ruthenium(II) hydride carbonyl complex with 4-phenylpyrimidine as co-ligand

A ruthenium(II) hydride carbonyl complex with 4-phenylpyrimidine as co-ligand

Effect of protonation and hydrogen bonding on 2, 4, 6-substituted pyrimidine and its salt complex-experimental and theoretical evidence

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