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  • Open access
  • 48 Reads
ChemOffice Down Under
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Bill Suthers is a PhD student in chemistry at the University of Queensland, Australia. Within his research he synthesises structures, using detailed NMR work and theoretical calculations. He must also produce 3D pictures for presentation. Bill writes, "All this was eventually achieved with the software we had available, but the quality of output, and difficulty of use, meant that it was a long and trying process." Bill has turned to ChemOffice to increase his effectiveness and productivity.
  • Open access
  • 31 Reads
Off of the Paper...onto the WWW & CD-ROM
Chemistry - the science of medicines, plastics, detergents, and just about all other materials in everyday life--is increasingly an information-based science. Chemists conduct experiments, study properties, and gather data to develop new reactions, create new medicines and materials, and improve on what we already have. As a result, more and more chemists need time-saving information utilities for their everyday work. Many use ChemInfo for quick reference to data about reactions, properties, safety, and commercial availability of chemicals.
  • Open access
  • 45 Reads
Success with ChemFinder WebServer and ChemDraw Plugin
Dr. Rob van der Meer is head of the chemical and biological laboratory of the Water Authority Board in the province of Friesland in the Netherlands. He uses the ChemDraw Plugin in conjunction with the ChemFinder WebServer to identify compounds found in waste and surface water, and then post them on a company-wide Intranet
  • Open access
  • 40 Reads
Polarization by the effect of a small torsional change in the benzothiazole (A)-benzobisthiazole (B) oligomer A-B13-A
We use a method for the calculation of the molecular dipole ( ) and quadrupole ( ) moments and dipole-dipole ( ), dipole-quadrupole ( ) and quadrupole-quadrupole ( ) polarizabilities which we have successfully applied to benzothiazole (A)-benzobisthiazole (B) linear oligomer A-B13-A. Two model rotational isomers have been characterized: 1) the fully-planar (000) conformation; and 2) a rotational isomer with each unit rotated in the range ¡ in the same direction (+++). For isomer 000, is smaller than for +++. The calculation of , and has been carried out by the interacting induced dipoles polarization model that calculates tensor effective anisotropic point polarizabilities (method of Applequist et al.). The values of are specially sensitive to which varies under rotation. This fact explains the great values of for the polar isomer +++. This rotational isomer has the maximum hydrophilic accessible surface area which can improve solubility in water. It is found that small torsional changes can enhance solubility by increasing the hydrophilic accessible surface area. However, the torsion of the oligomer varies the value of and so modifies , , and, specially, . For conformer +++, polarization effects occur even when each unit is rotated only ¡. The observed effect is an increase in and, hence, in , , and, specially, .
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