Effect of temperature on formation of two new lanthanide metal-organic frameworks: Synthesis, characterization and theoretical studies of Tm(III)-succinate

The recently published Parametric Method number 7, PM7, is the first semiempirical method to be successfully tested by modeling crystal structures and heats of formation of solids. PM7 is thus also capable of producing results of useful accuracy for materials science, and constitutes a great improvement over its predecessor, PM6. In this article, we present Sparkle Model parameters to be used with PM7 that allow the prediction of geometries of metal complexes and materials which contain lanthanide trications. Accordingly, we considered the geometries of 224 high-quality crystallographic structures of complexes for the parameterization set and 395 more for the validation of the parameterization for the whole lanthanide series, from La(III) to Lu(III). The average unsigned error for Sparkle/PM7 for the distances between the metal ion and its coordinating atoms is 0.063Å for all lanthanides, ranging from a minimum of 0.052Å for Tb(III) to 0.088Å for Ce(III), comparable to the equivalent errors in the distances predicted by PM7 for other metals. These distance deviations follow a gamma distribution within a 95% level of confidence, signifying that they appear to be random around a mean, confirming that Sparkle/PM7 is a well-tempered method. We conclude by carrying out a Sparkle/PM7 full geometry optimization of two spatial groups of the same thulium-containing metal organic framework, with unit cells accommodating 376 atoms, of which 16 are Tm(III) cations; the optimized geometries were in good agreement with the crystallographic ones. These results emphasize the capability of the use of the Sparkle Model for the prediction of geometries of compounds containing lanthanide trications within the PM7 semiempirical model, as well as the usefulness of such semiempirical calculations for materials modeling. Sparkle/PM7 is available in the software package MOPAC2012, at no cost for academics and can be obtained from http://openmopac.net.

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“…(a) Geometry from X-ray crystallography; 73 (b) fully optimized Sparkle/PM7 solid state MOPAC 72 calculation.…”

Section: Figurementioning

confidence: 99%

Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials

Dutra

Filho

Rocha

et al. 2013

J. Chem. Theory Comput.

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115

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“…15,16 The carboxylate groups can adopt various coordination modes, which may cause the generation of novel structures. 17,18 Hydrazones are Schiff base precursors with a triatomic moiety connection of -C = N-NH-. They are widely used in the synthesis of complexes to generate original structures.…”

Section: Introductionmentioning

confidence: 99%

Lanthanide(III) complexes with tridentate Schiff base ligand, antioxidant activity and X-ray crystal structures of the Nd(III) and Sm(III) complexes

Gueye¹,

Dieng²,

Thiam³

et al. 2017

S.Afr.j.chem.

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The tridentate N 4 -type Schiff base was synthesized from the condensation reaction of 2-hydrazinopyridine and pyridine-2-carbaldehyde. Neodymium and Samarium complexes were isolated when the corresponding nitrate salt was added to the solution of the ligand. The isolated compounds were characterized by elemental analyses, IR study, room temperature magnetic measurements and single X-ray crystal diffraction of the two crystals. Both complexes crystallize in the monoclinic system with space group P21/c. KEYWORDSLanthanide complexes, hydrazino, antioxidant activity, X-ray structure.

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“…MOFs of Tm-succinate [92] , are synthesized at different temperatures having same empirical formula but different morphology i.e. monoclinic and triclinic.…”

Section: Effect Of Temperature and Ph On Synthesis Of Mofsmentioning

confidence: 99%

A review on metal-organic framework: synthesis, properties and application

Soni

Bajpai

Arora

2018

CAN

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Metal organic framework is a class of hybrid network of supramolecular solid materials comprised of a large number of inorganic and organic linkers all bounded to metal ions in a well organised fashion. This type of compounds possess a greater surface area with an advantage of changing pore sizes, diversified and beautiful structure which withdrew an intense interest in this field. In the present review article structural aspects; classification; methods of synthesis; various factors affecting the synthesis and stability; properties and applications have been discussed. Recent advances in the field and new directions to explore the future scope and applications of MOFs have been incorporated to provide current status of the field.

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Effect of temperature on formation of two new lanthanide metal-organic frameworks: Synthesis, characterization and theoretical studies of Tm(III)-succinate

Cited by 39 publications

References 27 publications

Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials

Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials

Lanthanide(III) complexes with tridentate Schiff base ligand, antioxidant activity and X-ray crystal structures of the Nd(III) and Sm(III) complexes

A review on metal-organic framework: synthesis, properties and application

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