Basic Versions

On the other hand, the rearrangement leading to thiocarbonyl compounds, such as dithioesters, thionesters or thioamides, instead of thioketones, has been shown to be driven to the right side. The only exception was observed when the initial unsaturated sulfide exhibits an aromatic nature [35]. 

Together with the kinetic facility of the transposition, this process is productive in most cases and thus exploitable in synthesis. 

A limited number of accounts of the literature have appeared Brandsma [36], Kwart [5], Paquer [37], Anisimov [38], our contribution in the context of thiocarbonyl compounds in synthesis [39] and a recent review by Majumdar [40] with an emphasis on the synthesis of sulfur heterocycles. 

The substrates for the thio-Claisen transposition may be prepared by a variety of routes. Interestingly, some of them are not readily available in the oxygen series. 

It must be stressed that in the sulfur series, the reaction of crotyl halides takes place regioselectively, leading to S-crotyl derivatives (examples [42, 47]). The oxygen series stand in contrast, with reactions of enolates proceeding on the carbon atom, and not on oxygen. Furthermore, it is not regioselective with crotyl-type halides. 

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Two basic versions of the process plasma-based ion plating and vacuum-based ion plating. The coating material is vaporized in a manner similar to evaporation. Typically, the plasma is obtained by biasing the substrate to a high negative potential (5 kV) at low pressure. The constant ion bombardment of the substrate sputters off some of the surface atoms which results in improved adhesion and reduced impurities. Surface coverage of discontinuities is also improved. 

This book describes and gives Fortran subroutines for a wide variety of ODE solvers. More to the point, it gives numerical recipes for practically anything you will ever need to compute. Volume 2 is also available online. It discusses Fortran 90 in the context of parallel computing. C, Pascal, and Basic versions of Volume 1 can be purchased. 

We are using the solvers here in their very basic version. Many additional parameters can be controlled, such as maximal step size or required accuracy. We refer to the original documentation for more information about these topics. In the above program, autocat.m, the 20 represents the total time. The ODE solver calculates the optimal step size automatically and returns the time vector t with the concentrations C. The ODE solver can also be forced to return concentrations at specific times by passing the complete vector of times instead of only the total time. 

T. L. Isenhour and P. C. Jurs, Introduction to Computer Programming for Chemists, Allyn and Bacon, Boston, MA, 1972 C. L. Wilkins, C. E. Klopfenstein, T. L. Isenhour, P. C. Jurs, J. S. Evans, and R. C. Williams, Introduction to Computer Programming for Chemists-Basic Version, AUyn and Bacon, Boston, MA, 1974 K. Jeffrey Johnson, Numerical Methods in Chemistry, Dekker, New York, 1980 W. H. Press, Numerical Recipes The Art of Scientific Computing, Cambridge University Press, New York, 1989. 

In general, the mechanism of alkene hydroformylation with an [RhH(CO)P3] catalyst in water or in aqueous/organic biphasic systems (P = TPPTS) is considered to be analogous [61] to that of the same reaction in homogeneous organic solutions (P = PPh3) [84], a basic version of which is shown on Scheme 4.8. 

The hardware required for PEG work, although commercially available, is not usually included in the basic version of spectrometers. It consists of a gradient accessory, a gradient amplifier, a shielded probehead equipped with a z-gradient coil and a pulse shaper (which in itself is an integral part of the gradient accessory). 

We have now collected almost all the pieces required for a first version of COSMO-RS, which starts from the QM/COSMO calculations for the components and ends with thermodynamic properties in the fluid phase. Although some refinements and generalizations to the theory will be added later, it is worthwhile to consider such a basic version of COSMO-RS because it is simpler to describe and to understand than the more elaborate complete version covered in chapter 7. In this model we make an assumption that all relevant interactions of the perfectly screened COSMO molecules can be expressed as local contact energies, and quantified by the local COSMO polarization charge densities a and a of the contacting surfaces. These have electrostatic misfit and hydrogen bond contributions as described in Eqs. (4.31) and (4.32) by a function for the surface-interaction energy density... 

Derived is (empty) for the basic version, and Dn for the version derived from the basic one, according to developers needs, where n means a successive derived version number ... 

Abstract The computational study of excited states of molecular systems in the condensed phase implies additional complications with respect to analogous studies on isolated molecules. Some of them can be faced by a computational modeling based on a continuum (i.e., implicit) description of the solvent. Among this class of methods, the polarizable continuum model (PCM) has widely been used in its basic formulation to study ground state properties of molecular solutes. The consideration of molecular properties of excited states has led to the elaboration of numerous additional features not present in the PCM basic version. Nonequilibrium effects, state-specific versus linear response quantum mechanical description, analytical gradients, and electronic coupling between solvated chromophores are reviewed in the present contribution. The presentation of some selected computational results shows the potentialities of the approach. 

Charles L. Wilkins, Introduction to Computer Programming for Chemists. Basic Version, Allyn 8c Bacon, Boston, 1974. 

Microsoft Corp., Microsoft Quickbasic, Programming in Basic, Version 4.5, Microsoft Press, Redmond, WA (1988). 

A second amendment, Directive 97/48/EEC, laid down the conditions of use of volatile solvents, e g. isooctane and ethanol, as test liquids in the fat test . It provided that these solvents may replace olive oil or the other fat simulants (HB 307, sunflower oil, etc.) if the fat test is not applicable in its basic version for technical reasons or in routine checking. These conditions are shown in Tables 12-10 and 12-11. 

A schematic representation of the construction and operating principles of the nc-DSC is shown in Fig. 7.1. In the basic version, the device consists of two glass substrates coated with a transparent conducting oxide (TCO) such as SnC>2 F, with high optical transmission and low resistance. 

There are various ways to compare structures and, more specifically, to list the relevant differences between computed and experimental structural data (i) you can use the Overlay module in the ChemPlus extension of HyperChem (Overlay in the basic version of HyperChem does not provide rms differences and thus is not useful for parameter fitting) (ii) we suggest that you make a table of the relevant parameters (iii) the developers kit in HyperChem 5.0 allows for coupling HyperChem with external programs, such as Excel , and this may facilitate the production and analysis of such tables. 

The basic version of the NMMS framework described above shows its functioning at the level of the safety department in an organisation. The learning process thus takes place at the level of "end-users" (e.g. operators, etc.), their direct supervisors and the local safety staff. Feedback loops which make this learning process possible are not. only the "evaluation" loop back to module 1, but also several smaller loops within the framework, e.g. when the purpose is modelling, module 6 may very well influence module 4, which in turn may change the ways in which the "input" modules 1,2 and 3 operate. 

As mentioned earlier, tile NMMS project at RAP is still continuing a basic version of all modules has been implemented now, and these will be ready for formal evaluations in the near future, after which further refine-... 

There are two basic versions of this technology storage tubes and vector refresh displays. Storage tube technology (developed and owned by Tektronix) allows the image to be "stored" on the screen. This... 

Both forms of the algorithm (i.e., the basic version of Section II and the alternative of Section III) guarantee that each combination of pathways from the final set (derived by the synthesis algorithm) satisfies all the initial stoichiometric requirements. The correctness of the algorithm is based on the fact that each of the original requirements is satisfied in one... 

A more robust method involves preheating the air 10-20°C above ambient. This increases the low adsorptive capacity of the air and ensures that drying continues throughout winter. Less basic versions recycle the heated air within an enclosed space and in effect function as a uninsulated, low-temperature kiln. Such an operation has attractions where damp winters make air-drying very slow. They are cheap, and capital is often limited for small companies. Low-temperature, low-cost driers provide some control over the drying elements that is lacking in air-drying. 

Fig. 14.9. Earthquakes before and after a mainshock (a) the M7 Landers (California) earthquake (b) M7 earthquake in the basic version of the model.

For this aim, we use a numerical model which is on the one hand to some degree physical, and on the other hand simple enough that it allows to perform long simulations. The basic version of the model consists of a segmented two-dimensional strike-slip fault in a three-dimensional elastic half space and is inherently discrete, because it does not arise from discretizing a continuous model. 

Updated computational tools. As in previous editions, I provide many opportunities for the use of personal computers in problem solving. The third edition of this book included MATHCAD worksheets and DOS-based Basic language (and compiled) programs. To these programs I have added Windows-friendly Visual Basic versions of those earlier programs that are easier to use and have greater capabilities. There is also a new Visual Basic pure-component database that can be used as a stand-alone program or accessed by the... 

Table 8.1 summarizes the basic versions of chromatographic methods based on chemical conversions, although there are also methods comprising various combinations of the methods listed here (see, for example, the paper by Drawert at al. [38]). 

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