Phases having compositional fields narrower than about 1 at.% and appearing as lines in binary phase diagrams often are assumed to have properties independent of composition. That such an assumption can be seriously in error is illustrated by recent measurements on pairs of samples prepared to have compositions at opposing phase boundaries. Two microscopic properties, lattice locations of highl...

NQR (nuclear quadrupole resonance) spectroscopy is potentially one of the best ways of characterizing the bonding of metal cations such as zirconocene cations and Ag to halogen donor atoms in weakly coordinating anions and neutral ligands such as halocarbons. Known coordination of organoiodine atoms to silver ions was studied by 1 NQR spectroscopy in [Ag(p-C<sH4I2)](P02F2), [Ag(o-C 6 H 4 I 2 ) ...

Polychlorinated biphenyls (PCBs) and polybrominated diphenyl ethers (PBDEs) are widespread environmental contaminants associated with changes in behavior and neurochemical function in laboratory animals and behavioral deficits in children. PCBs and PBDEs are found in food, especially in seafood and dairy products, and coexposure to these contaminants is likely. We examined the effects of an env...

The environmental irritant chloroform, a naturally occurring small volatile organohalogen, briefly became the world's most popular volatile general anesthetic (VGA) before being abandoned because of its low therapeutic index. When chloroform comes in contact with skin or is ingested, it causes a painful burning sensation. The molecular basis for the pain associated with chloroform remains unkno...

The Electronegativity Equalization Method (EEM) is a fast approach for charge calculation. A challenging part of the EEM is the parameterization, which is performed using ab initio charges obtained for a set of molecules. The goal of our work was to perform the EEM parameterization for selected sets of organic, organohalogen and organometal molecules. We have performed the most robust parameter...

The chloropesticide toxaphene (Camphechlor, Melipax) has been used in high quantities since 1945 . Toxaphene has been classified as a persistent organohalogen pollutant (POP) and belongs to the “dirty dozen” . Due to its heavy use in the 1960s and 1970s, several environmental compartments were significantly contaminated with toxaphene. For instance, concentrations in polluted areas could exceed...