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MILLIONS OF ZEOLITE MATERIALS COMPUTED
Porous crystalline aluminosilicates known as zeolites are used in various applications for their catalytic, sorption, and ion-exchange properties. Nearly 200 distinct zeolite structures have been synthesized, and the target list got a whole lot larger: a computational team led by Michael W. Deem of Rice University has now calculated the structures of 2.7 million more seolite-like materials, at least 300,000 of which should be thermodynamically accessible as aluminosilicate compounds (J. Phys. Chem. C, DOI: 10.1021/jp906984z). In addition to the structures, Deem and colleagues calculated properties such as energy and density distributions, stability compared with quartz, dielectric constants, and X-ray diffraction patterns. The results are available in a publicly accessible database so researchers can either identify unknown zeolite products or search for targets with desired properties. All of the known zeolites have a relatively low density compared with the full range of calculated materials, Deem notes, adding that the computed structures offer new possibilities ranging from ultra-low density materials to high-density materials for nontraditional applications, such as corrosion-resistant coatings.
This computed zeolite structure has pores surrounded by rings of 24 silicon atoms, creating possible storage areas for macromolecules
WWW.CEN-ONLINE.ORG
OCTOBER 26, 20009
KEY METAL-METHANE COMPLEX OBSERVED
A transition-metal-methane complex believed to mimic a key intermediate in the conversion of natural gas into liquid fuels has finally been observed
(Science 2009, 326, 553). In the species, the electrons of a C–H bond serve as a donor ligand to the metal, an arrangement
called a σ complex. Such σ complexes are well-known for H2
and likely occur as intermediates in hydrogenation and hydrogenolysis reactions but have not been documented for methane in solution.
A research team led by Maurice Brookhart of the university of North Carolina, Chapel Hill, protonated a Rh–CH3 complex to
yield a stable Rh–CH
species. They characterized the complex by nuclear magnetic resonance spectroscopy
and found a sharp resonance for the methane and protons, indicating that they are in very rapid exchange. The species is isoelectronic with
a Pt(II) σ-methane complex that is believed to be an intermediate in Pt(II)-mediated methane oxidation reactions. The σ-methane complex “furnishes details about the
weak interaction of methane with a transition-metal center before C–H bond scission,” the authors write.
WWW.CEN-ONLINE.ORG
OCTOBER 26, 20009
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