The fate of a hazardous herbicide: a DFT-based study on glyphosate degradation.

Glyphosate degradation has been extensively examined; however, only a few detailed computational studies have been performed on the topic so far. There are substantial differences between the degradation products of glyphosate, as AMPA (aminomethylphosphonic acid) is toxic while sarcosine intermediate is non-toxic. These species can have different effects on the environment and, indirectly, on the human body.

Synthesis and characterization of ionic liquids containing copper, manganese, or zinc coordination cations.

Copper-, manganese-, and zinc-based ionic liquids (Cu{NH(2)CH(2)CH(2)OH}(6)[CH(3)(CH(2))(3)CH(C(2)H(5))CO(2)](2) (2), Cu{NH(CH(2)CH(2)OH)(2)}(6)[CH(3)(CH(2))(3)CH(C(2)H(5))CO(2)](2) (3A), Cu{NH(CH(2)CH(2)OH)(2)}(6)[CF(3)SO(3)](2) (3B), Cu{NH(CH(2)CH(2)OH)(2)}(6)[(CF(3)SO(2))(2)N](2) (3C), Mn{NH(CH(2)CH(2)OH)(2)}(6)[CF(3)SO(3)](2) (4), and Zn{NH(2)CH(2)CH(2)OH}(6)[CF(3)SO(3)](2) (5)) are synthesized in a single-step reaction. Infrared data suggest that ethanolamine preferentially coordinates to the metal center through the amine group in 2 and the hydroxyl group in 5. In addition, diethanolamine coordinates through the amine group in 3A, 3C, and 4 and the hydroxyl group in 3B.

Synthesis of an ionic liquid with an iron coordination cation.

An iron-based ionic liquid, Fe((OHCH(2)CH(2))(2)NH)(6)(CF(3)SO(3))(3), is synthesized in a single-step complexation reaction. Infrared and Raman data suggest NH(CH(2)CH(2)OH)(2) primarily coordinates to Fe(iii) through alcohol groups. The compound has T(g) and T(d) values of -64 degrees C and 260 degrees C, respectively.

Experimental and theoretical methods to investigate extraframework species in a layered material of dodecaniobate anions.

The highly charged dodecaniobate Keggin ions [XNb12O40](-16) (X = Si, Ge) and [XNb12O40](-15) (X = P) serve as building blocks of self-assembled, low-dimensional anionic framework materials. In addition to its high charge, the Keggin ion provides optimal binding geometries that render these materials as attractive metal sorbents and ion exchangers. We describe here the synthesis and single-crystal X-ray structure of K(10-x)[Nb2O2][HxGeNb12O40].

Speciation in the AlCl3/SO2Cl2 catholyte system.

The fundamental chemical behavior of the AlCl(3)/SO(2)Cl(2) catholyte system was investigated using (27)Al NMR spectroscopy, Raman spectroscopy, and single-crystal X-ray diffraction. Three major Al-containing species were found to be present in this catholyte system, where the ratio of each was dependent upon aging time, concentration, and/or storage temperature. The first species was identified as [Cl(2)Al(mu-Cl)](2) in equilibrium with AlCl(3).