Two-point contact chiral distinction--a theoretical appraisal

Ab initio calculations reveal chiral distinction in two-point contact CHFCIBr dimers, with chiral distinction energy of 1.5 kJ mol-1 between the SR and SS dimers fully optimized at the MP2/6-311++G** level.     

Crystal engineering of metalloporphyrin assemblies. New supramolecular architectures mediated by bipyridyl ligands

Targeted synthesis of new supramolecular motifs of metalloporphyrins in crystals by a concerted mechanism of molecular recognition in three dimensions, aided by organic ligands, is presented; it involves induced assembly of [tetrakis(4-hydroxyphenyl)porphyrinato]zinc species by a combination of axial coordination through bridging bipyridyls and of lateral hydrogen bonding.     

Preferred electron-impact elimination of two CHO groups from A triapentafulvalenequinone. Formation of a triafulvalene radical cation?

The mass spectral fragmentations of 1,2-diphenyl- and 1,2-di (phenyl-d₅)-4,5-benzotriapentafulvalene-3,6-quinone indicate the preferred elimination of two CHO groups with the formation of triafulvalene radical cations.     

Some new results and interpretation concerning the system FeYb2S4

Stoichiometric powdered FeYb₂S₄ having a cubic (special) spinel structure was prepared. The structure was based on X-ray diffraction and Mössbauer spectroscopy. The space group is Fd3m (No. 227) and the lattice constant a₀ = 10.828Å. All the iron is divalent but only ca. 80% fills the tetrahedral 8a site while ca. 20% fills the octahedral 16d site. The ytterbium is trivalent, most of it occupying the normal octahedral 16d spinel site, but ca. 16% occupies the normally empty octahedral 16c site, having been displaced by the iron.     

Microprocessor ratemeter for kinetic determinations

A simple, compact, easy-to-implement microprocessor ratemeter for kinetic determinations based on initial rate, fixed time, and variable time is presented. The hardware and software are such that the ratemeter can be used with almost any transducer or instrument to monitor reactions in a wide variety of chemical systems. The performance of the ratemeter is demonstrated by its application to the determination of phosphorus by stoppedflow spectrometry, glucose by amperometry, and alkaline phosphatase activity in control sera by visible spectrophotometry.     

1H and 13C n.m.r. study of butatriene-bis-tricarbonyliron complexes. Assignment of geometric orientation by comparative J(CCCH) values

A number of substituted butatriene-bis-tricarbonyliron complexes have been studied by ¹³C and ¹H n.m.r. spectroscopy. Long range coupling values, J(CCCH), have confirmed chemical shift results that methyl and phenyl groups assume opposite orientations at the coordinated double bonds with the methyl group preferentially trans to carbon and the phenyl group preferentially trans to iron.     

A better step-off algorithm for the knapsack problem

The knapsack problem, maximize Σ^m_{i = 1}c_ix_i when Σ^m_{i = 1}a_ix_i?b for integers x_i?0, can be solved by the classical step-off algorithm. The algorithm develops a series of feasible solutions with ever-increasing objective values. We make a change in the problem so that the step-off algorithm produces a series of solutions of not necessarily increasing objective values. A point is reached when no better solutions can be found and the calculation is stopped.     

Formation of hexacoordinate complexes of PhCCSiF3 with 2,2'-bipyridine and with 1,10-phenanthroline through intermolecular silicon...nitrogen interactions

Bidentate intermolecular Si...N interactions were utilized to form new hypervalent complexes of trifluoro-phenylethynyl-silane with 2,2'-bipyridine and with 1,10-phenanthroline. X-ray structures obtained for these complexes display a somewhat distorted octahedral geometry about the silicon atom. Binding constants ranging from 170 to 1600 M(-1) at 25 degrees C in CDCl3 were measured for the formation of these complexes, suggesting that such hypervalent complexes of silicon could be used as new motifs in supramolecular chemistry.     

Quantitative optical imaging of the pharmacokinetics of fluorescent-specific antibodies to tumor markers through tissuelike turbid media

Fluorescent optical imaging of tumors deep within tissue depends on specific binding of antibodies to the tumors' surface markers. These fluorescent antibodies propagating in the vicinity of the tumor can be attached to and (or) diffused away from it. We illustrate application of a new tool, based on the random-walk theory in turbid media, for extracting the pharmacokinetics of these fluorescent antibodies by data deconvolution, excluding the effect of upper turbid tissue layers.