Longitudinal polarizability of long polymeric chains: Quasi-one-dimensional electrostatics as the origin of slow convergence

2005 ◽  
Vol 122 (13) ◽  
pp. 134907 ◽  
Author(s):  
Konstantin N. Kudin ◽  
Roberto Car ◽  
Raffaele Resta
Keyword(s):  
Slow Convergence ◽  
One Dimensional ◽  
Polymeric Chains ◽  
Longitudinal Polarizability

Electron-correlation effects on the static longitudinal polarizability of polymeric chains

1995 ◽  
Vol 52 (1) ◽  
pp. 178-188 ◽  
Author(s):  
Benoît Champagne ◽  
David H. Mosley ◽  
Marjan Vrac̆ko ◽  
Jean-Marie André
Keyword(s):  
Electron Correlation ◽  
Correlation Effects ◽  
Polymeric Chains ◽  
Electron Correlation Effects ◽  
Longitudinal Polarizability

Syntheses and crystal structures of two magnesium–tetrazole compounds in salt and polymeric forms

2015 ◽  
Vol 71 (3) ◽  
pp. 222-228 ◽  
Author(s):  
Mohamed Abdellatif Bensegueni ◽  
Aouatef Cherouana ◽  
Slimane Dahaoui
Keyword(s):  
Alkaline Earth ◽  
Three Dimensional ◽  
Polymer Chains ◽  
Magnesium Ion ◽  
Water Molecules ◽  
Compound I ◽  
Hydrothermal Conditions ◽  
One Dimensional ◽  
Polymeric Chains ◽  
Hydrogen Bonded

Two alkaline earth–tetrazole compounds, namelycatena-poly[[[triaquamagnesium(II)]-μ-5,5′-(azanediyl)ditetrazolato-κ3N1,N1′:N5] hemi{bis[μ-5,5′-(azanediyl)ditetrazolato-κ3N1,N1′:N2]bis[triaquamagnesium(II)]} monohydrate], {[Mg(C2HN9)(H2O)3][Mg2(C2HN9)2(H2O)6]0.5·H2O}n, (I), and bis[5-(pyrazin-2-yl)tetrazolate] hexaaquamagnesium(II), (C5H3N6)[Mg(H2O)6], (II), have been prepared under hydrothermal conditions. Compound (I) is a mixed dimer–polymer based on magnesium ion centres and can be regarded as the first example of a magnesium–tetrazolate polymer in the crystalline form. The structure shows a complex three-dimensional hydrogen-bonded network that involves magnesium–tetrazolate dimers, solvent water molecules and one-dimensional magnesium–tetrazolate polymeric chains. The intrinsic cohesion in the polymer chains is ensured by N—H...N hydrogen bonds, which formR22(7) rings, thus reinforcing the propagation of the polymer chain along theaaxis. The crystal structure of magnesium tetrazole salt (II) reveals a mixed ribbon of hydrogen-bonded rings, of typesR22(7),R22(9) andR24(10), running along thecaxis, which are linked byR24(16) rings, generating a 4,8-cflunet.

scholarly journals Synthesis and crystal structure of a 6-chloronicotinate salt of a one-dimensional cationic nickel(II) coordination polymer with 4,4′-bipyridine

2020 ◽  
Vol 76 (5) ◽  
pp. 599-604
Author(s):  
Nives Politeo ◽  
Mateja Pisačić ◽  
Marijana Đaković ◽  
Vesna Sokol ◽  
Boris-Marko Kukovec
Keyword(s):  
Molecular Structure ◽  
Coordination Polymer ◽  
Three Dimensional ◽  
Polymeric Chain ◽  
Water Molecules ◽  
Sulfate Heptahydrate ◽  
Synthesis And Crystal Structure ◽  
One Dimensional ◽  
Polymeric Chains ◽  
Hydrogen Bonded

A 6-chloronicotinate (6-Clnic) salt of a one-dimensional cationic nickel(II) coordination polymer with 4,4′-bipyridine (4,4′-bpy), namely, catena-poly[[[tetraaquanickel(II)]-μ-4,4′-bipyridine-κ2 N:N′] bis(6-chloronicotinate) tetrahydrate], {[Ni(C10H8N2)(H2O)4](C6H3ClNO2)2·4H2O} n or {[Ni(4,4′-bpy)(H2O)4](6-Clnic)2·4H2O} n , (1), was prepared by the reaction of nickel(II) sulfate heptahydrate, 6-chloronicotinic acid and 4,4′-bipyridine in a mixture of water and ethanol. The molecular structure of 1 comprises a one-dimensional polymeric {[Ni(4,4′-bpy)(H2O)4]2+} n cation, two 6-chloronicotinate anions and four water molecules of crystallization per repeating polymeric unit. The nickel(II) ion in the polymeric cation is octahedrally coordinated by four water molecule O atoms and by two 4,4′-bipyridine N atoms in the trans position. The 4,4′-bipyridine ligands act as bridges and, thus, connect the symmetry-related nickel(II) ions into an infinite one-dimensional polymeric chain extending along the b-axis direction. In the extended structure of 1, the polymeric chains of {[Ni(4,4′-bpy)(H2O)4]2+} n , the 6-chloronicotinate anions and the water molecules of crystallization are assembled into an infinite three-dimensional hydrogen-bonded network via strong O—H...O and O—H...N hydrogen bonds, leading to the formation of the representative hydrogen-bonded ring motifs: tetrameric R 2 4(8) and R 4 4(10) loops, a dimeric R 2 2(8) loop and a pentameric R 4 5(16) loop.

scholarly journals catena-Poly[[(dichloridozinc)-μ-4,4′-bis(1H-imidazol-1-yl)biphenyl-κ2N3:N3′] 0.25-hydrate]

2012 ◽  
Vol 68 (4) ◽  
pp. m406-m406
Author(s):  
Yong-Xia Ning ◽  
Wen Fan ◽  
Gang Xie
Keyword(s):  
Coordination Polymer ◽  
Water Molecule ◽  
Chloride Ions ◽  
Dihedral Angles ◽  
One Dimensional ◽  
Bridging Ligand ◽  
Polymeric Chains ◽  
Benzene Rings ◽  
Title One ◽  
Biphenyl Ligands

In the title one-dimensional coordination polymer, {[ZnCl2(C18H14N4)]·0.25H2O}n, the ZnIIatom is coordinated by two chloride ions and two 4,4′-bis(1H-imidazol-1-yl)biphenyl ligands, generating a distorted tetrahedral ZnCl2N2geometry. The dihedral angle between the benzene rings of the ligand is 51.0 (1)° and the dihedral angles between the benzene rings and their attached imidazole rings are 18.7 (2) and 45.9 (1)°. The bridging ligand leads to [10-1] polymeric chains in the crystal and the disordered water molecule (occupancy 0.25) forms O—H...Cl hydrogen bonds.

Poly[tetramethylammonium [μ4-bromido-di-μ2-bromido-dicuprate(I)]]

2007 ◽  
Vol 63 (11) ◽  
pp. m2651-m2651
Author(s):  
Xi Liu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Complex Anion ◽  
Mirror Plane ◽  
One Dimensional ◽  
Compound C ◽  
Polymeric Chains ◽  
Bromide Ions ◽  
Complex Anions ◽  
Bromide Complex

The title compound, {(C4H12N)[Cu2Br3]} n , consists of CuI-bromide complex anions and tetramethylammonium cations. The bromide ions bridge CuI ions to form one-dimensional polymeric chains. Both the cation and the anion have mirror symmetries; in the cation, the N atom and two C atoms are located on a mirror plane, while in the complex anion, the three bromide ions are located on two different mirror planes. No hydrogen bonding occurs in the crystal structure.

A one-dimensional copper(II) coordination polymer incorporating succinate and N,N-diethylethylenediamine ligands: crystallographic analysis, vibrational and surface features, and DFT analysis

2017 ◽  
Vol 73 (7) ◽  
pp. 517-524 ◽  
Author(s):  
Fatih Şen ◽  
Sevgi Kansiz ◽  
İbrahim Uçar
Keyword(s):  
Density Functional ◽  
Crystallographic Analysis ◽  
Basic Solution ◽  
Functional Theory ◽  
Coordination Environment ◽  
One Dimensional ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Square Planar ◽  
Polymeric Chains

Transition metal atoms can be bridged by aliphatic dicarboxylate ligands to produce chains, layers and frameworks. The reaction of copper sulfate with succinic acid (H2succ) and N,N-diethylethylenediamine (deed) in basic solution produces the complex catena-poly[[[(N,N-diethylethylenediamine-κ2 N,N′)copper(II)]-μ-succinato-κ2 O 1:O 4] tetrahydrate], {[Cu(C4H4O4)(C6H16N2)]·4H2O} n or {[Cu(succ)(deed)]·4H2O} n . Each carboxylate group of the succinate ligand coordinates to a CuII atom in a monodentate fashion, giving rise to a square-planar coordination environment. The succinate ligands bridge the CuII centres to form one-dimensional polymeric chains. Hydrogen bonds between the ligands and water molecules link these chains into sheets that lie in the ab plane. Density functional theory (DFT) calculations were used to support the experimental data. From these calculations, a good linear correlation was observed between the experimental and theoretically predicted structural and spectroscopic parameters (R 2 ∼ 0.97).

scholarly journals PhenylN-phenylcarbamate

2009 ◽  
Vol 65 (6) ◽  
pp. o1363-o1363 ◽  
Author(s):  
Durre Shahwar ◽  
M. Nawaz Tahir ◽  
M. Sharif Mughal ◽  
Muhammad Akmal Khan ◽  
Naeem Ahmad
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Aromatic Rings ◽  
One Dimensional ◽  
Π Interactions ◽  
Compound C ◽  
Polymeric Chains

In the title compound, C13H11NO2, the aromatic rings are oriented at a dihedral angle of 42.52 (12)°. The crystal structure is stabilized by intermolecular N—H...O hydrogen bonds, which form infinite one-dimensional polymeric chains extending along theaaxis. C—H...π interactions between the aromatic rings are also present.

Solvothermal Syntheses and Crystal Structures of New One-dimensional Selenogallates [bappH2][Ga2Se4] (bapp = 1,4-Bis-(3-aminopropyl)piperazine) and [Mn(en)3][Ga2Se5] (en = Ethylenediamine)

2011 ◽  
Vol 66 (9) ◽  
pp. 877-881
Author(s):  
Chao Xu ◽  
Jing-Jing Zhang ◽  
Taike Duan ◽  
Qun Chen ◽  
Qian-Feng Zhang
Keyword(s):  
Single Crystal ◽  
Crystal Structures ◽  
X Ray Diffraction ◽  
One Dimensional ◽  
X Ray ◽  
Solvothermal Syntheses ◽  
Polymeric Chains ◽  
Amine Complex ◽  
Solvothermal Conditions ◽  
Metal Amine

Two new selenogallates, [bappH2][Ga2Se4] (1) (bapp = 1,4-bis(3-aminopropyl)-piperazine) and [Mn(en)3][Ga2Se5] (2) (en = ethylenediamine), have been synthesized under solvothermal conditions and structurally characterized by single-crystal X-ray diffraction. Compounds 1 and 2 contain one-dimensional polymeric chains {[Ga2Se4]2−}∞ and {[Ga2Se5]2−}∞, respectively. The negative charges of the polymeric chains are balanced by a protonated 1,4-bis(3-aminopropyl)piperazine cation in 1 and by the metal-amine complex cations [Mn(en)3]2+ in 2. TGA analyses have shown that compound 2 is thermally more stable than compound 1.

Structural and Magnetic Properties of the Coordination Polymer Mn(dca)2(H2O)2·2Me4pyz, dca = Dicyanamide (N(CN)2-), Me4pyz = Tetramethylpyrazine

2002 ◽  
Vol 55 (5) ◽  
pp. 311 ◽  
Author(s):  
A. M. Kutasi ◽  
A. R. Harris ◽  
S. R. Batten ◽  
B. Moubaraki ◽  
K. S. Murray
Keyword(s):  
Hydrogen Bond ◽  
Magnetic Properties ◽  
Magnetic Susceptibility ◽  
Coordination Polymer ◽  
Polymer Chains ◽  
Antiferromagnetic Coupling ◽  
One Dimensional ◽  
Polymeric Chains ◽  
Structural And Magnetic Properties ◽  
Water Ligands

The structure of Mn(dca)2(H2O)2�2Me4pyz (dca = dicyanamide, N(CN)2-; Me4pyz = tetramethylpyrazine) contains one-dimensional polymeric chains of Mn(dca)2(H2O)2. The Me4pyz molecules hydrogen-bond to the water ligands, and form ���Me4pyz���H2O���Me4pyz���H2O��� chains which flank either side of the coordination polymer chains. Magnetic susceptibility studies show that very weak intra-chain antiferromagnetic-coupling occurs.

scholarly journals Crystal structures of (E)-1-naphthaldehyde oxime and (E)-phenanthrene-9-carbaldehyde oxime

2018 ◽  
Vol 74 (3) ◽  
pp. 332-336
Author(s):  
Jamal Lasri ◽  
Katherine Chulvi ◽  
Naser Eltaher Eltayeb
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Structures ◽  
Hydroxylamine Hydrochloride ◽  
Dihedral Angles ◽  
Hydrogen Bonding Interaction ◽  
X Ray Diffraction ◽  
One Dimensional ◽  
X Ray ◽  
Bonding Interaction ◽  
Polymeric Chains

The aldoximes C11H9NO (I) and C15H11NO (II), synthesized inca90% yield, by treatment of 1-naphthaldehyde or phenanthrene-9-carbaldehyde, respectively, with hydroxylamine hydrochloride and sodium carbonate, have been characterized by IR,1H,13C and DEPT-135 NMR spectroscopies, and also by single-crystal X-ray diffraction analysis. The molecules of (I) and (II) are conformationally similar, with the aldoxime substituent groups lying outside the planes of the naphthalene or phenanthrene rings, forming dihedral angles with them of 23.9 (4) and 27.9 (6)°, respectively. The crystal structures of both (I) and (II) are similar with a single intermolecular O—H...N hydrogen-bonding interaction, giving rise to the formation of one-dimensional polymeric chains extending along the 21(b) screw axes in each.

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