(Hexafluorosilicato-κ2F,F′)bis(1,10-phenanthroline-κ2N,N′)zinc(II) methanol monosolvate

2013 ◽  
Vol 69 (10) ◽  
pp. 1112-1115 ◽  
Author(s):  
Rüdiger W. Seidel ◽  
Christina Dietz ◽  
Jürgen Breidung ◽  
Richard Goddard ◽  
Iris M. Oppel
Keyword(s):  
Density Functional ◽  
Crystal Packing ◽  
Point Group ◽  
Solvent Molecule ◽  
Title Complex ◽  
Group Symmetry ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Distorted Octahedral Coordination ◽  
Distorted Octahedral

The title compound, [Zn(SiF6)(C12H8N2)2]·CH3OH, contains a neutral heteroleptic tris-chelate ZnIIcomplex,viz.[Zn(SiF6)(phen)2] (phen is 1,10-phenanthroline), exhibiting approximate molecularC2point-group symmetry. The ZnIIcation adopts a severely distorted octahedral coordination. As far as can be ascertained, the title complex represents the first structurally characterized example of a ZnIIcomplex bearing a bidentate-bound hexafluorosilicate ligand. A density functional theory study of the isolated [Zn(SiF6)(phen)2] complex was undertaken to reveal the influence of crystal packing on the molecular structure of the complex. In the crystal structure, the methanol solvent molecule forms a hydrogen bond to one F atom of the hexafluorosilicate ligand. The hydrogen-bonded assemblies so formed are tightly packed in the crystal, as indicated by a high packing coefficient (74.1%).

scholarly journals Synthesis, structure determination and characterization by UV–Vis and IR spectroscopy of bis(diisopropylammonium) cis-dichloridobis(oxalato-κ2 O 1,O 2)stannate(IV)

2019 ◽  
Vol 75 (6) ◽  
pp. 742-745
Author(s):  
Bougar Sarr ◽  
Abdou Mbaye ◽  
Cheikh Abdoul Khadir Diop ◽  
Mamadou Sidibe ◽  
Yoann Rousselin
Keyword(s):  
Crystal Structure ◽  
Metal Ion ◽  
Point Group ◽  
Chain Structure ◽  
Chloride Ions ◽  
Group Symmetry ◽  
Point Group Symmetry ◽  
Chloride Dihydrate ◽  
Distorted Octahedral Coordination ◽  
Distorted Octahedral

The organic–inorganic title salt, (C6H16N)2[Sn(C2O4)2Cl2] or ( i Pr2NH2)2[Sn(C2O4)2Cl2], was obtained by reacting bis(diisopropylammonium) oxalate with tin(IV) chloride dihydrate in methanol. The SnIV atom is coordinated by two chelating oxalate ligands and two chloride ions in cis positions, giving rise to an [Sn(C2O4)2Cl2]2− anion (point group symmetry 2), with the SnIV atom in a slightly distorted octahedral coordination. The cohesion of the crystal structure is ensured by the formation of N—H...O hydrogen bonding between (iPr2NH2)+ cations and [SnCl2(C2O4)2]2− anions. This gives rise to an infinite chain structure extending parallel to [101]. The main inter-chain interactions are van der Waals forces. The electronic spectrum of the title compound displays only one high intensity band in the UV region assignable to ligand–metal ion charge-transfer (LMCT) transitions. An IR spectrum was also recorded and is discussed.

scholarly journals Dimanganese(II) hydroxide vanadate, Mn2(OH)[VO4]

2014 ◽  
Vol 70 (7) ◽  
pp. i33-i33 ◽  
Author(s):  
Kewen Sun ◽  
Angela Möller
Keyword(s):  
Point Group ◽  
Three Dimensional ◽  
Group Symmetry ◽  
Site Symmetry ◽  
Point Group Symmetry ◽  
Distorted Octahedral Coordination ◽  
Trigonal Bipyramidal ◽  
Distorted Octahedral ◽  
Coordination Spheres ◽  
Distorted Trigonal Bipyramidal

Dimanganese(II) hydroxide vanadate was obtained from hydrothermal reactions. The crystal structure of the title compound is isotypic with that of Zn2(OH)[VO4]. Three crystallographically independent Mn2+ions are present, one (site symmetry .m.) with a distorted trigonal-bipyramidal and two (site symmetries .m. and 1) with distorted octahedral coordination spheres. These polyhedra are linked through common edges, forming a corrugated layer-type of structure extending parallel to (100). A three-dimensional framework resultsviaadditional Mn—O—V—O—Mn connectivities involving the two different tetrahedral [VO4] units (each with point-group symmetry .m.). O—H...O hydrogen bonds (one bifurcated) between the OH functions (both with point-group symmetry .m.) and the [VO4] units complete this arrangement.

Effect of the Electronic Structure on the Robustness of Ruthenium(II) Bis-phenanthroline Compounds for Photodissociation of Co-ligand: Synthesis, Structural Characterization, and Density Functional Theory Study

2021 ◽  
Author(s):  
Megha S Deshpande ◽  
Sudesh Manohar Morajkar ◽  
Bikshandarkoil R. Srinivasan ◽  
Mini Bharati Ahirwar ◽  
Milind Deshmukh
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Structural Characterization ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Distorted Octahedral ◽  
Ligand Synthesis

Distorted octahedral ruthenium(II) bis-phenanthroline compounds of the type cis-[Ru(phen)2(L)2](PF6)2 (L = isoquinoline 1; phthalazine 2) were synthesized and their photochemistry investigated. The photodissociation of the monodentate N-heterocyclic co-ligands upon blue...

scholarly journals M 4Au12Ag32(p-MBA)30 (M = Na, Cs) bimetallic monolayer-protected clusters: synthesis and structure

2018 ◽  
Vol 74 (7) ◽  
pp. 987-993 ◽  
Author(s):  
Brian E. Conn ◽  
Badri Bhattarai ◽  
Aydar Atnagulov ◽  
Bokwon Yoon ◽  
Uzi Landman ◽  
...  
Keyword(s):  
Density Functional ◽  
Point Group ◽  
Group Symmetry ◽  
Framework Structure ◽  
Void Space ◽  
Functional Theory ◽  
Monolayer Protected Clusters ◽  
Counter Cation ◽  
Solvent Molecules ◽  
Asymmetric Unit Cell

Crystals of M 4Au12Ag32(p-MBA)30 bimetallic monolayer-protected clusters (MPCs), where p-MBA is p-mercaptobenzoic acid and M + is a counter-cation (M = Na, Cs) have been grown and their structure determined. The molecular structure of triacontakis[(4-carboxylatophenyl)sulfanido]dodecagolddotriacontasilver, Au12Ag32(C7H5O2S)30 or C210H150Ag32Au12O60S30, exhibits point group symmetry 3 at 100 K. The overall diameter of the MPC is approximately 28 Å, while the diameter of the Au12Ag20 metallic core is 9 Å. The structure displays ligand bundling and intermolecular hydrogen bonding, which gives rise to a framework structure with 52% solvent-filled void space. The positions of the M + cations and the DMF solvent molecules within the void space of the crystal could not be determined. Three out of the five crystallographically independent ligands in the asymmetric unit cell are disordered over two sets of sites. Comparisons are made to the all-silver M 4Ag44(p-MBA)30 MPCs and to expectations based on density functional theory.

X-ray and DFT-calculated structures of a vanadyl Schiff base complex: (methanol-κO)[2-methoxy-6-({2-[(2-oxido-3-methoxybenzylidene)amino]benzyl}iminomethyl)phenolato-κ4O1,N,N,O1′]oxidovanadium(IV) monohydrate

2012 ◽  
Vol 68 (6) ◽  
pp. m161-m165 ◽  
Author(s):  
Krzysztof Kurzak ◽  
Krzysztof Ejsmont ◽  
Katarzyna Koprek
Keyword(s):  
Schiff Base ◽  
Density Functional ◽  
Schiff Base Complex ◽  
Title Complex ◽  
Electron Delocalization ◽  
Functional Theory ◽  
X Ray ◽  
Gas Phases ◽  
Distorted Octahedral ◽  
Benzene Rings

The central VVatom in the title mononuclear oxovanadium complex, [VO(C23H20N2O4)(CH3OH)]·H2O, has a distorted octahedral coordination. Two N atoms and two O atoms of the Schiff base define the base of the bipyramid and two O atoms are in the apical positions, one from vanadyl and the second from methanol. Density functional theory (DFT) calculations were performed for the title complex and its ligand to compare their geometry in the solid and gas phases. Additional analyses were made of the changes in the geometry of the ligand during complex formation. The HOMA (harmonic oscillator model of aromaticity) descriptor of π-electron delocalization was calculated to estimate the aromaticity of the benzene rings in the title complex and its ligand.

scholarly journals Crystal structure of tris[4-(dimethylamino)pyridinium] tris(oxalato-κ2O,O′)chromate(III) tetrahydrate

2015 ◽  
Vol 71 (11) ◽  
pp. 1408-1410 ◽  
Author(s):  
Noé Makon ma Houga ◽  
Frédéric Capet ◽  
Justin Nenwa ◽  
Gouet Bebga ◽  
Michel Foulon
Keyword(s):  
Complex Anion ◽  
Crystal Packing ◽  
Rotation Axis ◽  
Point Group ◽  
Three Dimensional ◽  
Group Symmetry ◽  
Dimensional Network ◽  
Distorted Octahedral ◽  
Additional Stabilization ◽  
Pyridinium Cations

In the title hybrid salt, (C7H11N2)3[Cr(C2O4)3]·4H2O, the central CrIIIion of the complex anion (point group symmetry 2) is coordinated by six O atoms from three chelating oxalate(2−) ligands in a slightly distorted octahedral coordination sphere. The Cr—O bond lengths vary from 1.9577 (11) to 1.9804 (11) Å, while the chelate O—Cr—O angles range from 82.11 (6) to 93.41 (5)°. The 4-(dimethylamino)pyridinium cations (one situated in a general position and one on a twofold rotation axis) are protonated at the pyridine N atoms. In the crystal, N—H...O and O—H...O hydrogen bonds link the cations and anions into a three-dimensional network. π–π interactions between the pyridine rings of adjacent cations provide additional stabilization of the crystal packing, with the closest centroid-to-centroid distances being 3.541 (1) and 3.575 (1) Å.

catena-Poly[[(2,2′-bipyridine-κ2 N,N′)manganese(II)]-μ-3,5-dinitro-2-oxidobenzoato-κ4 O,O′:O′,O 2]

2007 ◽  
Vol 63 (3) ◽  
pp. m737-m739 ◽  
Author(s):  
Wen-Dong Song ◽  
Xian-Xia Guo ◽  
Guo Rong-Fa
Keyword(s):  
Crystal Packing ◽  
Title Complex ◽  
Octahedral Coordination ◽  
Coordination Geometry ◽  
Dimensional Chain ◽  
One Dimensional ◽  
Distorted Octahedral Coordination ◽  
Distorted Octahedral Coordination Geometry ◽  
Distorted Octahedral ◽  
Bipyridine Ligand

In the title complex, [Mn(C7H2N2O7)(C10H8N2)] n , the MnII atom has a distorted octahedral coordination geometry, defined by two N atoms from the 2,2′-bipyridine ligand and four O atoms from two 3,5-dinitrosalicylate dianions. One carboxylate O atom acts as a bridge between adjacent metal centres to form a one-dimensional chain. The Mn...Mn distance is 4.315 (6) Å. The crystal packing is stabilized by intermolecular C—H...O hydrogen interactions.

scholarly journals (Carbonato-κ2O,O′)bis(5,5′-dimethyl-2,2′-bipyridyl-κ2N,N′)cobalt(III) bromide trihydrate

2012 ◽  
Vol 68 (4) ◽  
pp. m383-m384
Author(s):  
Kannan Arun Kumar ◽  
Parthsarathi Meera ◽  
Madhavan Amutha Selvi ◽  
Arunachalam Dayalan
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Packing ◽  
Title Complex ◽  
Water Molecules ◽  
Stacking Interactions ◽  
Coordination Environment ◽  
Distorted Octahedral Coordination ◽  
Distorted Octahedral ◽  
Carbonate Anion ◽  
Distorted Octahedral Coordination Environment

In the title complex, [Co(CO3)(C12H12N2)2]Br·3H2O, the CoIIIcation has a distorted octahedral coordination environment. It is chelated by four N atoms of two different 5,5′-dimethyl-2,2′-bipyridyl (dmbpy) ligands in axial and equatorial positions, and by two O atoms of a carbonate anion completing the equatorial positions. Although the water molecules are disordered and their H atoms were not located, there are typical O...O distances between 2.8 and 3.0 Å, indicating O—H...O hydrogen bonding. The crystal packing is consolidated by C—H...O and C—H...Br hydrogen bonds, as well as π–π stacking interactions between adjacent pyridine rings of the dmbpy ligands, with centroid–centroid distances of 3.694 (3) and 3.7053 (3) Å.

scholarly journals Ab initio и экспериментальное исследование электронных, оптических и колебательных свойств CdGa-=SUB=-2-=/SUB=-Te-=SUB=-4-=/SUB=-

2020 ◽  
Vol 62 (8) ◽  
pp. 1270
Author(s):  
З.А. Джахангирли ◽  
Т.Г. Керимова ◽  
И.А. Мамедова ◽  
С.А. Набиева ◽  
Н.А. Абдуллаев
Keyword(s):  
Experimental Data ◽  
Raman Scattering ◽  
Density Functional ◽  
Point Group ◽  
Group Symmetry ◽  
Vibrational Properties ◽  
Spectral Ellipsometry ◽  
Functional Theory ◽  
Semiconductor Compound ◽  
The Density Functional Theory

The electronic, optical, and lattice vibrational properties of CdGa2Te4 were studied experimentally using spectral ellipsometry, Raman scattering (Raman scattering) and infrared (IR) spectroscopy, as well as theoretically using the density functional theory (DFT). Eight Raman-active modes and twelve IR-active modes were detected and identified from consideration of the point group symmetry. Based on the analysis of the electronic spectrum and the density of states, the nature of the chemical bond in this semiconductor compound is determined. The theoretically calculated results are compared with the experimental data of the present work and with the results of experimental data available in the literature obtained by infrared spectroscopy and Raman scattering.

scholarly journals Redetermination of the crystal structure of dimethylbis[2,4-pentanedionato(1−)-κ2O2,O4]tin(IV)

2017 ◽  
Vol 73 (4) ◽  
pp. 472-475
Author(s):  
Hans Reuter ◽  
Martin Reichelt
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Room Temperature ◽  
Crystal Packing ◽  
Point Group ◽  
Methyl Groups ◽  
Carbonyl Groups ◽  
Distorted Octahedral Coordination ◽  
Distorted Octahedral ◽  
Standard Value

The redetermination of the title compound, [Sn(CH3)2(C5H7O2)2] or SnMe2(acac)2, from CCD data recorded at 100 K basically confirms the previous study based on integrated film data recorded at room temperature [Miller & Schlemper (1972).Inorg. Chem.12, 677–681], but reveals a remarkable shrinkage of theaaxis [7.12 (1) > 6.7694 (4) Å]. The molecule belongs to point groupCiwith the SnIVatom on a centre of inversion. The SnIVatom shows a slightly distorted octahedral coordination sphere with the methyl groups intranspositions and a Sn—C bond length of 2.115 (2) Å which may serve as a standard value for an Sn—CH3bond of an octahedrally coordinated SnIVatom. The Sn—O bonds involving the two carbonyl groups of the acetylacetonate ligand are of equal length [2.180 (1) and 2.183 (1) Å], as are the C=O [1.273 (1) and 1.274 (1) Å] and C—C bond lengths [1.393 (2) and 1.400 (2) Å]. The acetylacetonate ligand deviates considerably from planarity, with a dihedral angle of 5.57 (9)° between the least-squares planes of the two acetone moieties. The four O atoms of the two symmetry-related acetylacetonate ligands are arranged in a nearly quadratic rectangle. Weak C—H...O interactions consolidate the crystal packing.

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