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** Basic theoretical calculations **

X) for VIII (13) y iii) theoretical calculations indicating unusually high contributions of the polar resonance form VII (15) and iv) association with a proton or metal ion at the nitroso oxygen, the site of the highest electron density (14). The structure of nitrosamines is more realistically represented by the resonance hybrid VIII which explains the extraordinary stability of nitrosamines towards acids and bases in contrast to the lability of nitrosamides I under dilute acidic and basic conditions. [Pg.15]

The theoretical calculations further permitted the high basicity to be explained and the effect of methyl groups on the basicity to be estimated, with some limitations. [Pg.282]

What the three-step model really points out is that it is theoretically correct to carry out basic combustion calculations for a PBC system based on the mass flow and stoichiometry of the conversion gas from the conversion system and not based on the mass flow of solid fuel entering the conversion system. The two-step model approach applied on a PBC system, which is equivalent to assuming that the conversion efficiency is 100 %, is a functional engineering approach, because the conversion efficiency is in many cases very close to unity. However, there are cases where the two-step model approach results in a physical conflict, for example the mass flows in PBC sysfem of batch type cannot be theoretically analysed with a two-step model. [Pg.26]

The results are misleading simply because the basic set of functions used is inappropriate. The great value of the Mossbauer technique is that once SR/R is established, one then has a rather severe test to apply to theoretical calculations concerning the structure of compounds. If [Pg.26]

For the thermal isomerization of 2 to 1 [6] on the basis of kinetic data, it was suggested that at least 50% of 1 is formed via cyclopropene 3 as an intermediate [7] rather than a direct 1,3-H-shift as proposed before [8, 9]. Later theoretical calculations provided further support for that suggestion [10], A number of other publications, some of them with basic catalysts such as sodium hydroxide, deal with this reaction [11-17]. Furthermore, 2 can be isomerized to 1 by a stoichiometric reacion with [RuHCl(CO)(PPh3)3] and subsequent treatment with NaS2CNMe2 [18]. The 1,1-bisdeuterated 2 has also been investigated [19]. [Pg.1157]

Neutralizing capacity is not the only measure of a required amine feed rate. Once all acidic characteristics have been neutralized, amine basicity becomes the important issue because this raises the pH above the neutralization point, to a more stable and sustainable level. Consequently, in practice we are concerned with the level of amine necessary to raise the condensate pH to a noncorrosive level. This practical amine requirement is difficult to obtain from theoretical calculations because it must take account of the amine volatility, DR, and the boiler system amine recycling factor (as well as temperature). As noted earlier, the basicity of an amine has little or no relationship to its volatility or DR, so that reliable field results are probably a more important guide in assessing the suitability of an amine product than suppliers tables. [Pg.523]

See also in sourсe #XX -- [ Pg.705 , Pg.706 ]

** Basic theoretical calculations **

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