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

• Authors: Marilena Ferbinteanu , Alina Zaharia , Mihai Gîrţu , Fanica Cimpoesu
• Languages of publication: EN

Abstracts

EN

In 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. [...]

Keywords

EN

Lanthanide chemistry; Supramolecular assembling; Bpca ligand; DFT calculations; Energy decomposition analysis

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2010
• Volume: 8
• Issue: 3
• Pages: 519-529

Dates

published

1 - 6 - 2010

online

25 - 4 - 2010

Contributors

author

Marilena Ferbinteanu

• Inorganic Chemistry Department, Faculty of Chemistry, University of Bucharest, Bucharest, 020462, Romania

author

Alina Zaharia

• Inorganic Chemistry Department, Faculty of Chemistry, University of Bucharest, Bucharest, 020462, Romania

author

Mihai Gîrţu

• Department of Physics, Ovidius University of Constanţa, Constanţa, 900527, Romania

author

Fanica Cimpoesu

• Institute of Physical Chemistry, Bucharest, 060021, Romania

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Identifiers

DOI

10.2478/s11532-010-0019-x