Assessment of heavy metals leachability from metallo-organic sorbent-iron humate-with the aid of sequential extraction test.

The sequential extraction test, known as a BCR procedure, was used to assess a leachability of heavy metals (Zn, Cd, Pb, Cu) from the metallo-organic sorbent-iron humate-loaded with these metals. The sequential test allowed to discriminate between various fractions of heavy metals, namely the acid-extractable fraction, the fraction bound to Fe oxides, and the fraction bound to organic matter. It was proven that the heavy metals are bound mainly to Fe oxides and organic matter, and thus they may be relatively hardly liberated into the environment.

Removal of basic (Methylene Blue) and acid (Egacid Orange) dyes from waters by sorption on chemically treated wood shavings.

Spruce wood shavings from Picea abies were used for an adsorptive removal of both basic as well as acid dyes from waters. The sorption properties of the sorbents were modified with HCl, Na(2)CO(3) and Na(2)HPO(4). The treatment of the wood sorbents with alkaline carbonate solution as well as with phosphate solution increased the sorption ability for the basic dye (Methylene Blue), whereas the treatment with mineral acid decreased the sorption ability for Methylene Blue to some extent.

Hydrogen-bonded nucleic acid base pairs containing unusual base tautomers: complete basis set calculations at the MP2 and CCSD(T) levels.

The total interaction energies of altogether 15 hydrogen-bonded nucleic acid base pairs containing unusual base tautomers were calculated. The geometry properties of all selected adenine-thymine and guanine-cytosine hydrogen-bonded base pairs enable their incorporation into DNA. Unusual base pairing patterns were compared with Watson-Crick H-bonded structures of the adenine-thymine and guanine-cytosine pairs.

Iron humate as a low-cost sorbent for metal ions.

Iron humate produced as a waste by-product during an industrial manufacture of humic substances from low-rank brown coals was tested as a sorbent for the removal of metal cations--Cd (II), Cu (II), Co (II), Ni (II), Zn (II), TI (I), Eu (III), Cr (III)--as well as hexavalent chromium from waters. The Langmuir-type isotherms were used to describe the metal sorption; the respective equations may be derived and interpreted on the basis of a concept of surface-complexation reactions. Parameters of the sorption isotherms were estimated from experimental dependencies measured in a batch arrangement.

Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution. Part 4. Uracil and thymine.

Altogether 13 keto and enol tautomers of uracil and 13 keto and enol tautomers of thymine were studied theoretically in the gas phase, in a microhydrated environment (1 and 2 water molecules) and in a water environment. Bulk water was described using the thermodynamic integration method, Conductor-like polarizable continuum model (C-PCM, COSMO) and hybrid model (C-PCM + 1-2 explicit water molecules). The structures of various tautomers were determined at the RI-MP2 level using the TZVPP basis set while relative energies were determined at the CCSD(T) level.