: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Nanostructures have attracted huge interest as a rapidly growing class of materials for many applications. Several techniques have been used to characterize the size, crystal structure, elemental composition and a variety of other physical properties of nanoparticles. In several cases, there are physical properties that can be evaluated by more than one technique. Different strengths and limitations of each technique complicate the choice of the most suitable method, while often a combinatorial characterization approach is needed. In addition, given that the significance of nanoparticles in basic research and applications is constantly increasing, it is necessary that researchers from separate fields overcome the challenges in the reproducible and reliable characterization of nanomaterials, after their synthesis and further process (e.g. annealing) stages. The principal objective of this review is to summarize the present knowledge on the use, advances, advantages and weaknesses of a large number of experimental techniques that are available for the characterization of nanoparticles. Different characterization techniques are classified according to the concept/group of the technique used, the information they can provide, or the materials that they are destined for. We describe the main characteristics of the techniques and their operation principles and we give various examples of their use, presenting them in a comparative mode, when possible, in relation to the property studied in each case.

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Characterization techniques for nanoparticles: comparison and complementarity upon studying nanoparticle properties

Multidentate unsymmetrically-substituted Schiff bases and their metal complexes: Synthesis, functional materials properties, and applications to catalysis

Fluorinated Natural Graphite Cathode for Rechargeable Ionic Liquid Based Aluminum–Ion Battery

The authors thank the FCT (Fundacao para a Ciencia e Tecnologia) for financial support under
the framework of the Strategic Funding UID/FIS/04650/2019 and projects PTDC/BTMMAT/28237/2017, PTDC/EMD-EMD/28159/2017 and PTDC/FIS-MAC/28157/2017. Funds provided by FCT in the framework of EuroNanoMed 2016 call, Project LungChek
ENMed/0049/2016 are also gratefully acknowledged. D.M.C, L.C.F and C.M.C also thanks to
the FCT for the grants SFRH/BPD/121526/2016, SFRH/BD/145345/2019 and
SFRH/BPD/112547/2015, respectively. PMM thanks to the ENMed_CQ_CF_04_2018 grant.
Finally, the authors acknowledge funding by the Spanish Ministry of Economy and
Competitiveness (MINECO) through the project MAT2016-76039-C4-3-R (AEI/FEDER, UE)
and from the Basque Government Industry and Education Departments under the ELKARTEK,
HAZITEK and PIBA (PIBA-2018-06) programs, respectively.

Ionic Liquid–Polymer Composites: A New Platform for Multifunctional Applications

The formation of the heteroleptic complexes FeEdtaIda3− and FeEdtaEn−(Ida2− is the iminodiacetate anion and En is ethylenediamine) was examined by direct calorimetry, pH potentiometry, and spectrophotometry at 298.15 K and the ionic strength I = 0.5 (KNO3). A possible way of coordination of the ligands in the heteroleptic complexes was discussed.

Mixed-ligand complexation of iron(III) ethylenediaminetetraacetate with iminodiacetate and ethylenediamine in aqueous solution

Synthesis and emissive properties of bi-directed azomethine iron(III) complexes based on salicylidene-4-biphenylcarboxylic acid

Imidazolium zwitterion-based protic ionic liquids: from monomers to polymer membranes

The dendritic iron (III) complex of the third generation (3-K2.10-(FeCl3)9) has been synthesised by complex formation between metal salt and organic ligand and studied. The structural characterisat...

Phase behaviour and magnetocaloric effect of poly(propylene imine) Iron(III) dendromesogen of the third generation

Alkylbenzenes were subjected to bromination with molecular bromine using 1-butyl-3-methylimidazolium bromide as solvent. A complex of 1-butyl-3-methylimidazolium bromide with bromine was synthesized. It ensured bromination of alkylbenzenes with no bromine and solvent. The results of bromination in binary solvents and ionic liquids, 1-butyl-3-methylimidazolium bromide and tribromide were compared. The bromination of ethylbenzene with 1-butyl-3-methylimidazolium tribromide was accompanied by formation of a considerable amount of α-bromoethylbenzene, which is not typical of electrophilic aromatic substitution process.

Matvey S. Gruzdev

Papers

Mixed-ligand complexation of iron(III) ethylenediaminetetraacetate with iminodiacetate and ethylenediamine in aqueous solution

Synthesis and emissive properties of bi-directed azomethine iron(III) complexes based on salicylidene-4-biphenylcarboxylic acid

Imidazolium zwitterion-based protic ionic liquids: from monomers to polymer membranes

Phase behaviour and magnetocaloric effect of poly(propylene imine) Iron(III) dendromesogen of the third generation

Bromination of alkylbenzenes in 1-butyl-3-methylimidazolium bromide and its dibromide complex