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Journal
2010 | 8 | 3 | 519-529
Article title

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

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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. [...]
Publisher

Journal
Year
Volume
8
Issue
3
Pages
519-529
Physical description
Dates
published
1 - 6 - 2010
online
25 - 4 - 2010
Contributors
author
  • Inorganic Chemistry Department, Faculty of Chemistry, University of Bucharest, Bucharest, 020462, Romania
author
  • Department of Physics, Ovidius University of Constanţa, Constanţa, 900527, Romania
  • Institute of Physical Chemistry, Bucharest, 060021, Romania
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-010-0019-x
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