The results of theoretical calculations were compared with the concrete measurements using paraquat and 4-aminopyridine as model compounds. In the case of paraquat the fitness of the calculated values to the theoretical ones (RES) was expressed by [Pg.46]

Fig. 4. Results of theoretical calculations f0r 185-I99i" described in the text in comparison with experiment. |

The lines in Fig. 7.4 are the results of theoretical calculations, using models of the respiratory tract (Yu Diu, 1982). The points are measurements with radioactive aerosols. Numerous other determinations of fractional deposition in the whole tract have been made, using non-radioactive methods to count the number of particles in the inhaled and exhaled air (Heyder et al., 1986 Schiller et al., 1988). Fractional deposition is least for particles of about 0.2 to 0.5 m diameter. Table 7.1 shows that the combined effect of sedimentation and Brownian motion is then at a minimum. [Pg.235]

Now we shall fulfill the comparison of the results of theoretical calculations with experimental data on investigation of the solubility of interstitial impurities. [Pg.285]

One of the most accessible molecular properties available for testing the results of theoretical calculations are the molecular ionization potentials [Pg.48]

The conformational energies derived from gas phase NMR of 1,2-dimethoxyethane can be most reliably compared with the results of theoretical calculations where a single molecule is treated. Adoption of the Jt and Jg values obtained leads to the energy difference Eio) = - 1.26 kJ mol-1 between the gauche and the trans state. This result is consistent with E(c) < 2.1 kJ mol-1 obtained from measurements in cyclohexane. [Pg.107]

Here we discuss more details of the Cossee mechanism using recent evidence obtained by modern organometallic chemistry, together with relevant results of theoretical calculations. [Pg.20]

Fig. 126.—The ternary system consisting of cyclohexane and two polystyrene fractions (x2 — 770 and 0 3 = 11,000) at 28.2°C. Solid lines are drawn through the experimental points results of theoretical calculation are shown by the dotted lines. (Shultz and Flory.3) |

Fig. 2.7. Intrachain diffusion coefficient of solitons in the t-PA versus temperature. The closed circles are the data from Ref. [24] and the open circles from Ref. [26], The dashed curve shows the results of theoretical calculations including only the phonon scattering and the solid curve shows the calculated value including 0.01 eV barriers [23]. |

Catalyst characterization is a lively and highly relevant discipline in catalysis, with the literature revealing a clear desire to work with defined materials. For example, about 80% of the 143 oral reports at the 11th International Congress on Catalysis [15] contained at least some results on the catalyst(s) obtained by characterization techniques, whereas only 20% of these reports dealt with catalytic reactions over uncharacterized catalysts. Another remarkable fact obtained from these statistics is that about 10% of the reports included the results of theoretical calculations. Clearly, the modern trend is to approach catalysis from many different viewpoints, using a combination of sophisticated experimental and theoretical tools. [Pg.5]

Whatever be the difficulties in dealing satisfactorily with the problem of the lactam-lactim tautomerism in hydroxypurines, the predominance of the lactam tautomer granted, there remains the problem of the detailed structure of the most probable lactam form for each isomer. The problem is essentially that of the site of location of the imidazole proton. From that point of view forms 34-38 have to be considered for 2-hydroxypurine, forms 39—42 for 6-hydroxypurine (hypoxanthine), and forms 43-45 for 8-hydroxypurine. There are, in addition, some betaine tautomeric forms but these are probably of low stability and will not be considered further. Before describing the results of theoretical calculations, it may be useful to indicate that from the experimental point of view we may, in this respect, turn again for significant evidence to infrared spectroscopy [Pg.127]

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