A bis(chlorido)-bridged linear-chain Cu(II) compound with 7-azaindole as an axial ligand; synthesis, structure, hydrogen bonding and magnetism

In this work, we have used a combination of vibrational spectroscopy (infrared, Raman and inelastic neutron scattering) and periodic density functional theory to investigate the structure of methanesulfonic acid (MSA) in the liquid and solid states. The spectra clearly show that the hydrogen bonding is much stronger in the solid than the liquid state. The structure of MSA is not known; however, mineral acids typically adopt a chain structure in condensed phases. A periodic density functional theory (CASTEP) calculation based on the linear chain structure found in the closely related molecule trifluoromethanesulfonic acid gave good agreement between the observed and calculated spectra, particularly with regard to the methyl and sulfonate groups. The model accounts for the large widths of the asymmetric S-O stretch modes; however, the external mode region is not well described. Together, these observations suggest that the basic model of four molecules in the primitive unit cell, linked by hydrogen bonding into chains, is correct, but that MSA crystallizes in a different space group than that of trifluoromethanesulfonic acid.

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Crystal structure of chlorido(5,10,15,20-tetraphenylporphyrinato-κ4N)manganese(III) 2-aminopyridine disolvate

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s205698901500050x ◽

2015 ◽

Vol 71 (2) ◽

pp. 165-167 ◽

Cited By ~ 1

Author(s):

Wafa Harhouri ◽

Salma Dhifaoui ◽

Shabir Najmudin ◽

Cecilia Bonifácio ◽

Habib Nasri

Keyword(s):

Crystal Structure ◽

Hydrogen Bonding ◽

Hydrogen Bonds ◽

Title Compound ◽

Axial Ligand ◽

Pyramidal Geometry ◽

Porphyrin Macrocycle ◽

Planar Conformation ◽

Solvent Molecules ◽

Square Pyramidal Geometry

In the title compound, [Mn(C44H28N4)Cl]·2C5H6N2, the MnIIIcentre is coordinated by four pyrrole N atoms [averaged Mn—N = 2.012 (4) Å] of the tetraphenylporphyrin molecule and one chloride axial ligand [Mn—Cl = 2.4315 (7) Å] in a square-pyramidal geometry. The porphyrin macrocycle exhibits a non-planar conformation with majorrufflingandsaddlingdistortions. In the crystal, two independent solvent molecules form dimers through N—H...N hydrogen bonding. In these dimers, one amino N atom has a short Mn...N contact of 2.642 (1) Å thus completing the Mn environment in the form of a distorted octahedron, and another amino atom generates weak N—H...Cl hydrogen bonds, which link further all molecules into chains along theaaxis.

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A 16-connected three-dimensional hydrogen-bonding network in tetrakis(4-aminopyridinium) perylene-3,4,9,10-tetracarboxylate octahydrate

Acta Crystallographica Section C Structural Chemistry ◽

10.1107/s2053229614012947 ◽

2014 ◽

Vol 70 (7) ◽

pp. 668-671 ◽

Cited By ~ 1

Author(s):

Zhi-Hui Zhang ◽

Jin-Long Wang ◽

Ning Gao ◽

Ming-Yang He

Keyword(s):

Hydrogen Bonding ◽

Hydrogen Bonds ◽

Linear Chain ◽

Three Dimensional ◽

Organic Salt ◽

Water Molecules ◽

The Novel ◽

One Dimensional ◽

Connected Node ◽

Hydrogen Bonding Network

The novel title organic salt, 4C5H7N2+·C24H8O84−·8H2O, was obtained from the reaction of perylene-3,4,9,10-tetracarboxylic acid (H4ptca) with 4-aminopyridine (4-ap). The asymmetric unit contains half a perylene-3,4,9,10-tetracarboxylate (ptca4−) anion with twofold symmetry, two 4-aminopyridinium (4-Hap+) cations and four water molecules. Strong N—H...O hydrogen bonds connect each ptca4−anion with four 4-Hap+cations to form a one-dimensional linear chain along the [010] direction, decorated by additional 4-Hap+cations attached by weak N—H...O hydrogen bonds to the ptca4−anions. Intermolecular O—H...O interactions of water molecules with ptca4−and 4-Hap+ions complete the three-dimensional hydrogen-bonding network. From the viewpoint of topology, each ptca4−anion acts as a 16-connected node by hydrogen bonding to six 4-Hap+cations and ten water molecules to yield a highly connected hydrogen-bonding framework. π–π interactions between 4-Hap+cations, and between 4-Hap+cations and ptca4−anions, further stabilize the three-dimensional hydrogen-bonding network.

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Noncovalent effects in the coordination and assembling of the[Fe(bpca)2][Er(NO3)3(H2O)4]NO3 system

Open Chemistry ◽

10.2478/s11532-010-0019-x ◽

2010 ◽

Vol 8 (3) ◽

pp. 519-529 ◽

Cited By ~ 7

Author(s):

Marilena Ferbinteanu ◽

Alina Zaharia ◽

Mihai Gîrţu ◽

Fanica Cimpoesu

Keyword(s):

Hydrogen Bonding ◽

Hydrogen Bonds ◽

Detailed Analysis ◽

Linear Chain ◽

Qualitative Description ◽

Dipolar Interactions ◽

Quantitative Manner ◽

Coordination Bonds ◽

Formation Energies ◽

Structure Calculations

AbstractIn this work we perform a detailed analysis of the non-covalent effects that build the lattice of the [Fe(bpca)2][Er(NO3)3(H2O)4]NO3 compound, made of cationic d units [Fe(bpca)2]+,(where Hbpca is bis(2-pyridilcarbonyl)amine), neutral f complexes [Er(NO3)3(H2O)4], and the NO3- counter-ion. All these units are interlinked by hydrogen bonds, their assembling benefiting also from electrostatic effects. A particularly interesting sub-ensemble of the crystal is the linear chain formed by the lanthanide units. Going beyond the usual qualitative description of the supramolecular assembling, we performed electron structure calculations on appropriate models related to the experimental structures. The formation energies of d and f coordination bonds are estimated in semi-quantitative manner, being compared with the intermolecular ones, due to hydrogen bonding and dipolar interactions.

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