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Phen Ligands (phen + ligand)

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Chemistry100%

Selected Abstracts

Study of spectral properties of bis(1,10-phenanthroline) silicon hexacoordinated complexes by density functional theory

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 14 2008
Irina Irgibaeva
Abstract Applying ab initio method the structures and UV-vis spectra of silicon hexacoordinated compound [Si(phen)2(OMe)2]I2 and it's nitrate [Si(phen)2(OMe)2](NO3)2 were calculated. On the ground of comparison of theoretical and experimental data (1H NMR and electronic absorption spectra) it was shown that the theoretical method B3LYP/LanL2DZ we have used describes bis(1,10-phenanthroline) silicon complexes reasonably well. On the basis of TDDFT calculations at B3LYP/LanL2DZ level it is predicted that [Si(phen)2(OMe)2]I2 compound has charge transfer band in UV-vis spectrum at 557 nm which is associated with electron transfer from I, to phen ligand while [Si(phen)2(OMe)2](NO3)2 doesn't have one. The absence of this band in the observed spectrum of the [Si(phen)2(OMe)2]I2 complex methanol solution (10,5 M) is explained by the dissociation of the complex into ions [Si(phen)2(OMe)2]2+ and 2I,. We assume that this charge transfer band corresponds to peak at 400 nm in UV-vis spectrum of [Si(phen)2(OMe)2]I2 thin film. The missing of such bands in UV-vis spectrum of nitrate [Si(phen)2(OMe)2](NO3)2 film is explained by n , p* nature of these transitions. Significant error in prediction of charge transfer band energy is due to failure of TDDFT method to yield underestimated charge transfer electronic energies. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 [source]

(1,3-Dimethylimidazolidine-2-selone-,Se)bis(1,10-phenanthroline-,2N,N,)copper(II) bis(perchlorate) and bis(2,2,-bipyridyl-,2N,N,)(imidazolidine-2-thione-,S)copper(II) bis(perchlorate)

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 8 2007
Alexander J. Blake
In the first title salt, [Cu(C12H8N2)2(C5H10N2Se)](ClO4)2, the CuII centre occupies a distorted trigonal,bipyramidal environment defined by four N donors from two 1,10-phenanthroline (phen) ligands and by the Se donor of a 1,3-dimethylimidazolidine-2-selone ligand, with the equatorial plane defined by the Se and by two N donors from different phen ligands and the axial sites occupied by the two remaining N donors, one from each phen ligand. The Cu,N distances span the range 1.980,(10),2.114,(11),Å and the Cu,Se distance is 2.491,(3),Å. Intermolecular ,,, contacts between imidazolidine rings and the central rings of phen ligands generate chains of cations. In the second salt, [Cu(C10H8N2)2(C3H6N2S)](ClO4)2, the CuII centre occupies a similar distorted trigonal,bipyramidal environment comprising four N donors from two 2,2,-bipyridyl (bipy) ligands and an S donor from an imidazolidine-2-thione ligand. The equatorial plane is defined by the S donor and two N donors from different bipy ligands. The Cu,N distances span the range 1.984,(6),2.069,(7),Å and the Cu,S distance is 2.366,(3),Å. Intermolecular ,,, contacts between imidazolidine and pyridyl rings form chains of cations. A major difference between the two structures is due to the presence in the second complex of two N,H...O hydrogen bonds linking the imidazolidine N,H hydrogen-bond donors to perchlorate O-atom acceptors. [source]

Synthesis, Structural, Thermal and Magnetic Characterization of a Pyrophosphato-Bridged Cobalt(II) Complex

EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 17 2008
Oluwatayo F. Ikotun
Abstract The reaction in water of CoII sulfate heptahydrate with 1,10-phenanthroline (phen) and sodium pyrophosphate (Na4P2O7) in a 2:4:1 stoichiometric ratio resulted in the crystallization of a neutral dinuclear CoII complex, {[Co(phen)2]2(,-P2O7)}·6MeOH (1), as revealed by a single-crystal X-ray diffraction study. The bridging pyrophosphato ligand between the two [Co(phen)2]2+ units in a bis(bidentate) coordination mode places the adjacent metal centers at 4.857 Å distance, and its conformation gives rise to intramolecular ,,, stacking interaction between adjacent phen ligands. Indeed, intermolecular ,,, stacking interactions between phen ligands from adjacent dinuclear complexes create a supramolecular 2D network in 1. Magnetic susceptibility measurements on a polycrystalline sample of 1 in the temperature range 1.9,295 K are typical of an overall antiferromagnetic coupling with a maximum of the magnetic susceptibility at 3.0 K. The analysis of the magnetic data in the whole temperature range allows the determination of the value of the intramolecular magnetic coupling (J = ,1.23 cm,1). The ability of the pyrophosphato ligand to mediate magnetic interactions between different first-row transition-metal ions when adopting the bis(bidentate) bridging mode is analyzed and discussed in the light of the small number of magneto-structural reports on this type of compound, bearing in mind the number of unpaired electrons and type of magnetic orbitals on each metal center. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008) [source]

Two cobalt(III) mono-dimethylglyoximates isolated from one reaction

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 9 2010
Agnieszka Czapik
The reaction of cobalt(II) nitrate hexahydrate with dimethylglyoxime (DMGH2) and 1,10-phenanthroline (phen) in a 1:1:2 molar ratio results in two CoIII mono-dimethylglyoximates having two chelating phen ligands in cis positions and the CoIII atom coordinated by six N atoms in a distorted octahedral coordination geometry. The isolated products differ in the deprotonation state of the DMGH2 ligand. In [,-hydrogen bis(N,N,-dioxidobutane-2,3-diimine)]tetrakis(1,10-phenanthroline)cobalt(III) trinitrate ethanol disolvate 1.87-hydrate, [Co2(C4H6N2O2)(C4H7N2O2)(C12H8N2)4](NO3)3·2C2H6O·1.87H2O, (I), the C2 -symmetric cation is formed with the coordination [Co(DMG)(phen)2]+ cations aggregating via a very strong O,...H+...O, hydrogen bond with an O...O distance of 2.409,(4),Å. Crystals of (I) exhibit extensive disorder of the solvent molecules, the nitrate anions and one of the phen ligands. Compound (I) is a kinetic product, not isolated previously from similar systems, that transforms slowly into (N -hydroxy- N,-oxidobutane-2,3-diimine)bis(1,10-phenanthroline)cobalt(III) dinitrate ethanol monosolvate 0.4-hydrate, [Co(C4H7N2O2)(C12H8N2)2](NO3)2·C2H6O·0.40H2O, (II), with the DMGH, ligand hydrogen bonded to one of the nitrate anions. In (II), the solvent molecules and one of the nitrate anions are disordered. [source]

(1,3-Dimethylimidazolidine-2-selone-,Se)bis(1,10-phenanthroline-,2N,N,)copper(II) bis(perchlorate) and bis(2,2,-bipyridyl-,2N,N,)(imidazolidine-2-thione-,S)copper(II) bis(perchlorate)

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 8 2007
Alexander J. Blake
In the first title salt, [Cu(C12H8N2)2(C5H10N2Se)](ClO4)2, the CuII centre occupies a distorted trigonal,bipyramidal environment defined by four N donors from two 1,10-phenanthroline (phen) ligands and by the Se donor of a 1,3-dimethylimidazolidine-2-selone ligand, with the equatorial plane defined by the Se and by two N donors from different phen ligands and the axial sites occupied by the two remaining N donors, one from each phen ligand. The Cu,N distances span the range 1.980,(10),2.114,(11),Å and the Cu,Se distance is 2.491,(3),Å. Intermolecular ,,, contacts between imidazolidine rings and the central rings of phen ligands generate chains of cations. In the second salt, [Cu(C10H8N2)2(C3H6N2S)](ClO4)2, the CuII centre occupies a similar distorted trigonal,bipyramidal environment comprising four N donors from two 2,2,-bipyridyl (bipy) ligands and an S donor from an imidazolidine-2-thione ligand. The equatorial plane is defined by the S donor and two N donors from different bipy ligands. The Cu,N distances span the range 1.984,(6),2.069,(7),Å and the Cu,S distance is 2.366,(3),Å. Intermolecular ,,, contacts between imidazolidine and pyridyl rings form chains of cations. A major difference between the two structures is due to the presence in the second complex of two N,H...O hydrogen bonds linking the imidazolidine N,H hydrogen-bond donors to perchlorate O-atom acceptors. [source]

catena -Poly­[[dicyan­amido(1,10-phen­anthroline)copper(II)]-,-dicyan­amido]

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 7 2000
Zhe-Ming Wang
The title compound, [Cu(C2N3)2(C12H8N2)]n, has a sheet-like structure, built by [Cu(phen)(dca)2]n (phen is 1,10-phenanthroline and dca is dicyan­amide) chains which are interconnected by secondary long Cu,N bonds between the chains. The Cu2+ ion is in a distorted tetragonal bipyramidal (5,+,1) coordination environment. The sheets stack into the three-dimensional crystal structure through aromatic interactions between the coordinated phen ligands of adjacent sheets. [source]

Synthesis, Crystal Structures and Properties of Tetrametallic Complexes: [M2(phen)4(FCA)2](ClO4)2·(H2O)2 (M=Zn or Co, phen=1,10-phenanthroline, FCA=anion of 3-ferrocenyl-2-crotonic acid)

CHINESE JOURNAL OF CHEMISTRY, Issue 5 2005
Yang Jia-Xiang
Abstract Two new complexes [Zn2(phen)4(FCA)2](ClO4)2·(H2O)2 (1) and [Co2(phen)4 (FCA)2](ClO4)2·(H2O)2 (2) (FCA=anion of 3-ferrocenyl-2-crotonic acid, phen=1,10-phenanthroline) have been synthesized, and characterized by elemental analysis, IR, UV-Vis spectra, thermal analyses, and single-crystal X-ray diffraction. Two M(II) (M=Zn or Co) ions are bridged by two FCA anions with syn-anti bridging ligands, leading to dimeric cores, [M2(phen)4(FCA)2]2+, and each M(II) ion is six-coordinated in a distorted octahedral geometry by two chelate phen ligands and two ,2 -carboxylate oxygen atoms from two FCA groups. The M(II),M(II) intradimer distances are 0.4391 and 0.4462 nm in 1 and 2, respectively. Electrochemical properties of the complexes have been discussed. [source]