ALCULATIONS

Table 3. Capacitance values (F g1) of the KOH activated carbons (A-C A-CS A-PM A-PS A-AC) estimated by galvanostatic discharge, cyclic voltammetry and impedance spectroscopy. ecific ca acitancejiF m alculated erjurfdceareao carbon.

Smaller linear hosts, such as maltohexaose and maltopentaose, show lower enantioselectivities (Table 16). Molecular modeling alculations predict that these hosts are too small to fully envelop the guest and create an environment for high enantioselectivity. 

The equilibrium constant for each step is alculated from the molecular partition functions. 

X alculated as a percentage of the voltammogram peak area relative to that measured in the absence of the cyclodextrin monolayer (bate electrode). 

Q The M V1 standard reduction potentials for Sm. Hu and Yb are not included in Table 8.2. C alculate their values from the data given in Table 8.2. 

C alculations Within the Framework of Models Other than the Terminal one... 

C alculate the percent yield of a reaction which produced 36.0 g of C4HgBr2 from 10.0 g of C4H8 and excess Br2. 

It is an interesting result of such c alculations that we can show that the stationary-state concentration of H, (H)s8, is many powers of 10 higher than the equilibrium concentration (H)oq one would get from H2 2H. This, as we shall see, is quite common for chain reactions. 

Examination of the basic ionization constants (820) and ultraviolet spectra (821, 1081) of 2-hydroxypyrazine and its TV- and D-methyl derivatives (Table VI.1) (820, 821,1082) has revealed that the neutral species of2-hydroxypyrazine exists in aqueous solution as the amide form (46) but, in the absence of a common cation, tautomeric ratios could not be determined (821, 1083). The infrared spectra of 2-hydroxypyrazine in the solid state and in chloroform solution led to a similar conclusion (1084, 1085). Infrared spectra (680) for 2-hydroxy-3-methyIpyrazine and pjn.r. spectra (979,1086) of 2-hydroxy-and 2-methoxypyrazines also indicate that the hydroxy compounds exist in the amide form, and are further supported by MO[Pg.172]

Ab initio calcxilations of FTIR spectra confirmed [3] that both low-frequency OH bands can originate from the vibrations of OH of protonated acetone. On the other hand, the c alculation revealed that these bands can be caused also by the bending vibrations of zeolite bridging OHs H-bonded to acetone. However, the calculated energetics of the movement of the hydrogen between oxygens of the skeleton and the acetone carbonyl exhibited only one minimum on the potential energy surface, which implied the preferential formation of the "neutral" form [3]. 

Fig 6. C alculated and Og 2p PDOS and their total for Si40,2Na in molten 66,7mol%Si02— 33 SmoF/oNa O and 42.0mol%SiO2—SS.OmoP/oNajO. 

Beverage ackJ 3,17 g 1 (c alcul ated as citric acid an hydrid, p H 8,1) ... 

The isotropic part of the first hypcrpolarizability, fi, may be calculated using a number of methods - ranging from a simple single-centre chiral molecular orbital approach to ab / z7/(9 alculations at varying levels of approximation (see Section 4). We have computed fi for a number of chiral molecules in order to establish the typical strength and frequency dispersion of the pseudoscalar [30, 54, 59, 71]. fi is a measure of tlie signal strength in SFG experiments and a convenient measure that facilitates direct comparison with achiral second-order nonlinear optical processes. 

We now come to the central feature of matrix mechanics, which is this, that a representative nuitrix of the iibove type is associated with every physical magnitude. We can form a co-ordinate matrix, a momentum matrix, and so on, and then ( .alculate with these matrices... 

The other important quantity E, the energy of activation, must >e also regarded as an unknown, since the quantum-mechanical alculations of it are only very rough approximations. This uantity enters as an exponential factor in the rate expressions ad makes impossible any reliable check. 

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