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Similarity importance

The interaction with the solvent is of similar importance as the intramolecuiar energy contributions and a correct representation of the solvent is therefore es.sential. If an explicit solvent description is chosen, averaging over many different solvent configurations is necessary in order to obtain converged statistical averages. Advantageous in this respect is describing the solvent as... [Pg.67]

As shown in Table 4.2, the most important contribution to the energy in a Cl procedure comes from doubly excited determinants. This is also shown by the perturbation expansion, the second- and third-order energy corrections only involve doubles. At fourth order the singles, triples and quadruples enter the expansion for the first time. This is again consistent with Table 4.2, which shows that these types of excitation are of similar importance. [Pg.129]

It was almost immediately recognised that the deacylated product, 7-aminocephalosporanic add (7-ACA, Figure 6.16), would be of similar importance as was 6-APA in the development of new penidllins. However, 7-ACA, the cephalosporin equivalent of 6-APA, could not be found in fermentations of Cephalosporin acremonium. In Figure 6.15 we have shown that penicillin acylase hydrolyses the acyl residue from natural cephalosporins. Up to a point this is true. These acylases will, however, only work with a limited range of acyl residues. It now seems that nature does not provide for acylases or transacylases that have the capacity to remove or change the D-a-aminoadipyl side chain of cephalosporin C efficiently in a single step. Widespread search for such an enzyme still remains unsuccessful. [Pg.180]

There is essentially no other question which more vigorously splits the micro reactor and even the chemical community into groups of complete stances. There are even commentators who consider the proof of production feasibility of micro reactors as the central issue to be solved, like a conditio sine qua non . As an extreme view, they claim to see no other raison d etre for micro reactors or at least none of similar importance. [Pg.54]

As it has been mention in preceding section, the vast effect of the mechanism of adsorption-caused change in electrophysical characteristics of adsorbent is provided by availability of defects [32]. However, various admixtures play similarly important role on effects of properties of oxides including the sensitivity of their electrophysical properties to adsorption [4, 5]. Small amounts of admixtures (of the order of 0.5 -1 mol.-%) can both increase the sensitivity of oxide for instance to oxygen (addition of Y2O3 to calcium oxide over pressure interval lO -10 Torr [189]) and decrease it (addition of Ga203 to ZnO [190]), or can result in insensitivity of electric conductivity on the pressure of the gas in question (as it is the case with respect to O2 while adding 0.5 -1 mol.-% of lithium to NiO [190]). [Pg.88]

Yet, although there has been much hype about the potential applications of nanotechnology, nanomaterials are having a large impact in a number of fields of similarly important societal relevance (Figure 8.9). [Pg.183]

The dynamic NMR technique allows investigations on the rate of exchange between 3-substituted quinuclidinium ions and water. The rate of dissociation of amine/water (or amine/alcohol) complexes is determined71 by the free energy contribution from the pKa-dependent hydrogen bond breaking, and from dispersion forces between acceptor and donor which may be at the most 40% of the activation energy of the dissociation of the complex. Similar importance may be attributed to a term for the formation of a cavity prior to the dissociation of the complexes. [Pg.432]

This chapter focuses its attention on the discussion of the most relevant questions of interfacial adhesion and its modification in particulate filled polymers. However, because of the reasons mentioned in the previous paragraph, the four factors determining the properties of particulate filled polymers will be discussed in the first section. Interactions can be divided into two groups, parti-cle/particle and matrix/filler interactions. The first is often neglected although it may determine the properties of the composite and often the only reason for surface modification is to hinder its occurrence. Similarly important, but a very contradictory question is the formation and properties of the interphase a separate section will address this question. The importance of interfacial adhesion... [Pg.112]

In HIPS, desirably the PS is the continuous phase including a discontinuous phase of rubber particles. The size and distribution of the rubber particles in the continuous PS phase can affect the properties of the HIPS. In blends of PS with other materials, the distribution of the noncontinuous phase in the continuous poly(styrene) phase is often similarly important (2). The impact strength of HIPS can go up to sevenfold of that of general purpose PS. [Pg.276]

More recent support has appeared for the importance of the copper-silicon rich phase on the silicon surface in the MCS reaction. Lieske and coworkers74 showed that redispersion of the eta phase can be an element of the induction period of the MCS reaction and seems to be brought about by the reaction itself. The Cu-Si surface species, perhaps Cu-Si surface compounds or extremely small Cu-Si particles, seem to be of similar importance as X-ray detectable Cu-Si phases. [Pg.1589]

In addition to solubility properties, the stability of the liquor during preparation and use (i.e., the solution stability) is important. For reactive dyes the solution stability in the presence of electrolytes is important (see Test Methods ISO 105-Z07-Z09). For disperse dyes the dispersion properties are of similar importance, but they are not easy to describe because of the complex processes and unstable dispersion states. Therefore, a large number of test methods exist, the results of which are usually limited in their application. A critical review can be found in [26],... [Pg.347]

In the anchovy, the total saturated fatty acids content in the reserve and structural lipid fractions is maximal in the autumn and minimal during the rest of the year. However, the polyenoic acids in these two fractions are maximal in winter, spring and summer, but minimal in autumn. During spring and summer, a substantial reduction is observed in the quantity of 16 0,18 1 and 22 6 in the triacyl-glycerols, perhaps because of transfer to sexual products in which they accumulate as stored energy (saturated and monoenoic acids) or as structural elements (polyenoic acids). They are of similar importance in this context in capelin, horse-mackerel, cod, Pacific saury, eelpout and trout (Jeffries, 1972 Dobrusin, 1978 Ackman, 1983 Henderson etaL, 1984). [Pg.152]

Another observation of similar importance is the first isolation of an alkaloid of the peptide type from higher plants. Ergosine (20) (and ergosinine) as well as agroclavine were found in Ipomoea argyrophylla Vatke (21). [Pg.10]

This article has summarized the current stage of the role of radical ion pairs in photoinduced electron transfer (PET) processes, reflecting the personal view of the authors. Consequently, this review is by no means exhaustive. In addition, several topics had to be excluded due to the limited space. In any case, it was intended to show that radical ion pairs are similarly important as reactive intermediates in PET processes as was earlier demonstrated for ion pairs [3], and, moreever, that various types of them may exist (Eq. (29)) ... [Pg.251]


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See also in sourсe #XX -- [ Pg.423 ]




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