Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Copper (IV) Stabilization in Macrocyclic Complexes with 3,7,11,15-Tetraazaporphine, Its Di[benzo]- or Tetra[benzo] Derivatives and Oxide Anion: Quantum-Chemical Research.

ABSTRACT: Using the data of a quantum chemical modeling of molecular structures obtained by the density functional theory (DFT), the possibility of the existence of a copper macrocyclic complexes with 3,7,11,15-tetraazaaporphine, trans-di[benzo] 3,7,11,15-tetraazaaporphine or tetra[benzo] 3,7,11,15-tetraazaaporphine and oxide anion where oxidation state of copper is IV, was shown. The values of the parameters of molecular structures and NBO analysis for such complexes were presented, too.

SUBMITTER: Mikhailov OV

PROVIDER: S-EPMC7412188 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Copper (IV) Stabilization in Macrocyclic Complexes with 3,7,11,15-Tetraazaporphine, Its Di[benzo]- or Tetra[benzo] Derivatives and Oxide Anion: Quantum-Chemical Research.

Mikhailov Oleg V OV Chachkov Denis V DV

Materials (Basel, Switzerland) 20200715 14

Using the data of a quantum chemical modeling of molecular structures obtained by the density functional theory (DFT), the possibility of the existence of a copper macrocyclic complexes with 3,7,11,15-tetraazaaporphine, trans-di[benzo] 3,7,11,15-tetraazaaporphine or tetra[benzo] 3,7,11,15-tetraazaaporphine and oxide anion where oxidation state of copper is IV, was shown. The values of the parameters of molecular structures and NBO analysis for such complexes were presented, too. ...[more]

PMID: 32679851

Similar Datasets

Heteroligand Iron(V) Complexes Containing Porphyrazine, trans-Di[benzo]porphyrazine or Tetra[benzo]porphyrazine, Oxo and Fluoro Ligands: DFT Quantum-Chemical Study.

Project description:By using quantum chemical calculation data obtained by the DFT method with the B3PW91/TZVP and OPBE/TZVP levels, the possibility of the existence of three Fe(V) complexes, each of which contains in the inner coordination sphere porphyrazine/trans-di[benzo]porphyrazine/tetra[benzo]porphyrazine (phthalocyanine), oxygen (O2-) and fluorine (F-) ions, was shown. Key geometric parameters of the molecular structure of these heteroligand complexes are given; it is noted that FeN4 chelate nodes, and all metal-chelate and non-chelate cycles in each of these compounds, are practically planar with the deviation from coplanarity, as a rule, by no more than 0.5°. Furthermore, the bond angles between two nitrogen atoms and an Fe atom are equal to 90°, or less than this by no more than 0.1°, while the bond angles between donor atoms N, Fe, and O or F, in most cases, albeit insignificantly, differ from this value. Nevertheless, the bond angles formed by Fe, O and F atoms are exactly 180°. It is shown that good agreement occurs between the structural data obtained using the above two versions of the DFT method. NBO analysis data for these complexes are presented; it is noted that, according to both DFT methods used, the ground state of the each of three complexes under consideration may be a spin quartet or spin doublet. Additionally, standard thermodynamic parameters of formation (standard enthalpy ∆fH0, entropy S0 and Gibbs's energy ∆fG0) for the macrocyclic compounds under consideration are calculated.

| S-EPMC10094394 | biostudies-literature

DFT Quantum-Chemical Modeling Molecular Structures of Cobalt Macrocyclic Complexes with Porphyrazine or Its Benzo-Derivatives and Two Oxygen Acido Ligands.

Project description:Based on the results of a quantum chemical calculation using the DFT method with the OPBE/TZVP and B3PW91/TZVP levels, the possibility of the existence of three cobalt heteroligand complexes containing in the inner coordination sphere porphyrazine, di[benzo]- and tetra[benzo]porphyrazine, and two oxygen (O2-) ions with probable oxidation state VI of Co, which is unknown for this element at the present time, was shown. Data on the structural parameters are presented. It was shown that CoN4 chelate nodes as well as all metal-chelate and non-chelate cycles in each of these complexes, were strictly planar. Besides, the bond angles formed by two donor nitrogen atoms and a Co atom were close or equal to 90°, while the bond angles formed by donor atoms N, Co, and O, in most cases, albeit insignificantly, differed from this value. Good agreement between the calculated data obtained using the above two versions of the DFT method was found. Standard thermodynamic parameters of formation (standard enthalpy ?H0f, 298, entropy S0f, 298 and Gibbs's energy ?G0f, 298) for the indicated complexes were presented too.

| S-EPMC7730303 | biostudies-literature

Tetra-kis(di-cyclo-hexyl-amido)-zirconium(IV).

Project description:The reaction of ZrCl4 with three equivalents of LiNCy2 (Cy is cyclo-hex-yl) resulted in the formation of tris-(di-cyclo-hexyl-amido)-zirconium chloride and the title compound, [Zr(C12H22N)4]. The latter is isotypic with its cerium(IV) analogue and crystallizes with three independent mol-ecules in the asymmetric unit. One mol-ecule is located about a twofold rotation axis, and the other two on fourfold inversion axes. In each mol-ecule, the ZrIV atom has a distorted tetra-hedral coordination environment. The crystal under investigation was twinned by inversion in a 1:1 ratio.

| S-EPMC9462282 | biostudies-literature

Crystallographic evidence for global aromaticity in the di-anion and tetra-anion of a cyclophane hydrocarbon.

Project description:[24]Paracyclophanetetraene is a classic example of a macrocyclic hydrocarbon that becomes globally aromatic on reduction to the di-anion, and switches to globally anti-aromatic in the tetra-anion. This redox activity makes it promising as an electrode material for batteries. Here, we report the solid-state structures of the di- and tetra-anions of this cyclophane, in several coordination environments. The changes in bond length on reduction yield insights into the global aromaticity of the di-anion (26π electrons), and anti-aromaticity of the tetra-anion (28π electrons), that were previously deduced from NMR spectra of species generated in situ. The experimental geometries of the aromatic di-anion and anti-aromatic tetra-anion from X-ray crystallographic data match well with gas-phase calculated structures, and reproduce the low symmetry expected in the anti-aromatic ring. Comparison of coordinated and naked anions confirms that metal coordination has little effect on the bond lengths. The UV-vis-NIR absorption spectra show a sharp intense peak at 878 nm for the di-anion, whereas the tetra-anion gives a broad spectrum typical of an anti-aromatic system.

| S-EPMC10718070 | biostudies-literature

Chlorido(10,11,12,13-tetra-hydro-4,5,9,14-tetra-aza-benzo[b]triphenyl-ene-?N,N)copper(I).

Project description:The Cu(I) atom in the title compound, [CuCl(C(18)H(14)N(4))], is N,N'-chelated by the N-heterocyclic ligand and coordinated by one Cl(-) anion in a distorted trigonal geometry. In the crystal, the Cu(I) atom is disordered over two positions in a 0.667?(6):0.333?(6) ratio. The deviation of the Cu atom from the N/N/Cl coordination plane is 0.013?(3)?Å for the major component and 0.073?(6)?Å for the minor component. Two methyl-ene C atoms are also disordered over two positions in a 0.667?(6):0.333?(6) ratio.

| S-EPMC3200675 | biostudies-literature

Tetra-kis(2,2'-bipyrid-yl)dichlorido-di-?(3)-hydroxido-di-?(2)-hydroxido-tetra-copper(II) dinitrate hexa-hydrate.

Project description:The tetra-nuclear copper(II) title complex, [Cu(4)Cl(2)(OH)(4)(C(10)H(8)N(2))(4)](NO(3))(2)·6H(2)O, has a crystallographically imposed centre of symmetry. The metal atoms display a distorted tetragonal-pyramidal coordination geometry, and are linked by two ?(2)- and two ?(3)-hydroxo groups, assuming a chair-like conformation for the Cu(4)O(2) core. In the crystal, the complex mol-ecules are linked into a three-dimensional network by inter-molecular O-H?O, O-H?Cl, C-H?O and C-H?Cl hydrogen bonds and ?-? stacking inter-actions with centroid-centroid separations of 3.724?(2) and 3.767?(3)?Å.

| S-EPMC2968164 | biostudies-literature

Tetra-chlorido(2,3-di-2-pyridylpyrazine-κN,N)platinum(IV).

Project description:In the title complex, [PtCl(4)(C(14)H(10)N(4))], the Pt(IV) atom is six-coordinated in an octa-hedral configuration by two N atoms from one 2,3-di-2-pyridylpyrazine ligand and four terminal Cl atoms. Inter-molecular C-H⋯Cl and C-H⋯N hydrogen bonds stabilize the crystal structure.

| S-EPMC2960910 | biostudies-literature

Poly[tetra-aqua-?(4)-bromido-di-?(2)-bromido-?(2)-hydroxido-di-?(3)-iso-nicotinato-tetra-?(2)-isonicotinato-tetra-copper(I)dithulium(III)].

Project description:A new thulium(III)-copper(I) heterometallic coordination polymer, [Cu(4)Tm(2)Br(3)(C(6)H(4)NO(2))(6)(OH)(H(2)O)(4)](n), has been prepared by a hydro-thermal method. The Tm and both Cu atoms lie on mirror planes. The Tm atom is seven-coordinate with a capped distorted trigonal-prismatic coordination geometry, while the Cu atoms adopt trigonal CuBrN(2) and tetra-hedral CuBr(3)N coordination modes, respectively. The Cu atom in the trigonal coordination environment is disordered over two sites of equal occupancy. The crystal structure is constructed from two distinct units of dimeric [Tm(2)(?(2)-OH(IN)(6)(H(2)O)(4)] cores (IN = isonicotinate) and one-dimensional inorganic [Cu(4)Br(3)](n) chains, which are linked together, forming heterometallic Cu-halide-lanthanide-organic layers.

| S-EPMC2959303 | biostudies-literature

Dichloridoocta-kis(2-chloro-benz-yl)di-?(2)-hydroxido-di-?(3)-oxido-tetra-tin(IV).

Project description:The title tetra-nuclear Sn(IV) compound, [Sn(4)(C(7)H(6)Cl)(8)Cl(2)O(2)(OH)(2)], has site symmetry . Two O(2-) and two OH(-) anions bridge four Sn(IV) cations to form the tetra-nuclear compound. The two independent Sn(IV) cations assume SnO(3)C(2) and SnO(2)C(2)Cl distorted trigonal-bipyramidal coordination geometries. Intra-molecular O-H?Cl hydrogen bonding is present in the structure. One Cl atom of a chloro-benzyl ligand is disordered over two sites with an occupancy ratio of 0.693?(2):0.307?(2).

| S-EPMC2971409 | biostudies-literature

Tetra(chlorido/iodido)(1,10-phenanthroline)platinum(IV) hemi[di(chlorine/iodine)].

Project description:The asymmetric unit of the title compound, [PtCl(3.66)I(0.34)(C(12)H(8)N(2))]·0.5(Cl(0.13)I(1.87)), contains a neutral Pt(IV) complex and one half of a halogen molecule. The Pt(IV) ion is six-coordinated in a distorted octa-hedral environment by two N atoms of the 1,10-phenanthroline ligand and Cl or I atoms. The refinement of the structure and the EDX analysis indicate that the compound is a solid solution in which there is some substitution of Cl for I and vice versa. The chemical formula of the pure state of the compound would have been [PtCl(4)(C(12)H(8)N(2))]·0.5I(2). In the analysed crystal, two Cl atoms are partially (ca 25% and 9%) replaced by I atoms, and the I(2) mol-ecule has a minor component modelled as ICl. As a result of the disorder, the different trans effects of the N and Cl/I atoms are not distinct. The complex displays inter-molecular π-π inter-actions between the six-membered rings, with a centroid-centroid distance of 3.771 (4) Å. There are also weak intra-molecular C-H⋯Cl hydrogen bonds.

| S-EPMC2969087 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data