44 research outputs found
A family of kojic acid derivatives aimed to remediation of Pb2+ and Cd2+
The present work analyzes the complex formation ability towards Pb2+ and Cd2+ of a series of kojic acid derivatives that join the chelating properties of the pyrone molecules and those of polyamines, with the aim of evaluating how the different effects of oxygen and nitrogen coordinating groups act on the stability of metal complexes. Experimental research is carried out using potentiometric and spectrophotometric techniques supported by 1H and 13C NMR spectroscopy and DFT calculations. Actually, a different coordination mechanism toward Pb2+ and Cd2+ was proved: in the case of Pb2+, coordination takes place exclusively via the oxygen atoms, while the contribute of the nitrogen atoms appears relevant in the case of Cd2+. Lead complexes of all the studied ligands are characterized by significantly stronger stability than those of cadmium. Finally, on the basis of the measured complex formation stabilities, some of the proposed molecules seems promising effective ligands for lead and cadmium ion decorporation from polluted soils or waste waters
Non-linear macroscopic polarization in III-V nitride alloys
We study the dependence of macroscopic polarization on composition and strain
in wurtzite III-V nitride ternary alloys using ab initio density-functional
techniques. The spontaneous polarization is characterized by a large bowing,
strongly dependent on the alloy microscopic structure. The bowing is due to the
different response of the bulk binaries to hydrostatic pressure, and to
internal strain effects (bond alternation). Disorder effects are instead minor.
Deviations from parabolicity (simple bowing) are of order 10 % in the most
extreme case of AlInN alloy, much less at all other compositions. Piezoelectric
polarization is also strongly non-linear. At variance with the spontaneous
component, this behavior is independent of microscopic alloy structure or
disorder effects, and due entirely to the non-linear strain dependence of the
bulk piezoelectric response. It is thus possible to predict the piezoelectric
polarization for any alloy composition using the piezoelectricity of the parent
binaries.Comment: RevTex 7 pages, 7 postscript figures embedde
First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: comparison of local and gradient-corrected density-functional theory
A number of diverse bulk properties of the zincblende and wurtzite III-V
nitrides AlN, GaN, and InN, are predicted from first principles within density
functional theory using the plane-wave ultrasoft pseudopotential method, within
both the LDA (local density) and GGA (generalized gradient) approximations to
the exchange-correlation functional. Besides structure and cohesion, we study
formation enthalpies (a key ingredient in predicting defect solubilities and
surface stability), spontaneous polarizations and piezoelectric constants
(central parameters for nanostructure modeling), and elastic constants. Our
study bears out the relative merits of the two density functional approaches in
describing diverse properties of the III-V nitrides (and of the parent species
N, Al, Ga, and In), and leads us to conclude that the GGA approximation,
associated with high-accuracy techniques such as multiprojector ultrasoft
pseudopotentials or modern all-electron methods, is to be preferred in the
study of III-V nitrides.Comment: RevTeX 6 pages, 12 tables, 0 figure
METAL-COMPLEXES OF 2,4-DIAMINO-5-(3',4',5'-TRIMETHOXYBENZYL)PYRIMIDINE (TRIMETHOPRIM) AND 2,4-DIAMINO-5-(P-CHLOROPHENYL)-6-ETHYLPYRIMIDINE (PYRIMETHAMINE) .3. SYNTHESES AND X-RAY STRUCTURES OF [RH2(O2CCH3)4(TRIMETHOPRIM)2].2C6H6.CH3OH AND [RH2(O2CCH3)4(PYRIMETHAMINE)2]
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