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16
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85034681176
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a separate set of experiments, the vapor pressure of methyl TAD, as a function of temperature was determined between −12 and 31 °C. The data can be represented ln [formula omitted] where p is in millitorr and T is the temperature in degrees Kelvin. The standard deviation from the fit was [formula omitted]
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24
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36849127605
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[formula omitted] in solution is of course different from [formula omitted] in the vapor phase. This is due to the effects of the medium in the properties of the electronic states and on the properties of electromagnetic radiation. We can correct for some of these effects by including a Lorentz-Lorenz correction of [formula omitted] where f is an oscillator strength and n is the refractive index of the medium. Making this correction changes [formula omitted] to [formula omitted] which is in reasonable agreement to the measured value. [See
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(1934)
J. Chem. Phys.
, vol.2
, pp. 644
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Chako, N.Q.1
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29
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85034681563
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Calculated assuming a azo nitrogen separation of 1.23 Å, neglect of overlap and using the methods and integrals described in Ref. 14, pp. 58–59, 499–502.>
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30
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84950519038
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Reference 7
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31
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85034675554
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There are two errors in Ref. 1 which we would like to correct.
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In Table III, the [formula omitted] designation for the [formula omitted] vibration should be [formula omitted] rather than [formula omitted] Also Table IV should read: for the [formula omitted] state; [formula omitted] 1.753; [formula omitted] 0.932; [formula omitted] 0.471; [formula omitted] 1.720; for the [formula omitted] state; [formula omitted] 1.753; [formula omitted] 1.166; [formula omitted] 0.654; [formula omitted] 1.803; for the [formula omitted] state; [formula omitted] 1.508; [formula omitted] 0.803; [formula omitted] 0.653; [formula omitted] 1.790.
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33
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85034678431
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The complete form of these expressions in terms of crude Born-Oppenheimer wave functions can be found in Refs. 3c and 3d.
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40
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84950921878
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We can make an educated guess of the normal frequencies for methyl, ethyl, and n-butyl TAD. From a group theoretical analysis, we realize that there are 4 ring out of plane modes, 11 ring in plane modes, 12 modes associated with the methyl group, 21 modes with the ethyl group and 39 associated with the n-butyl group. The analysis is similar for all of these substituents and we describe only that for methyl TAD. From a Nujol mull far ir spectrum we find four low energy bands: [formula omitted] [formula omitted] [formula omitted] and [formula omitted] Of these, the [formula omitted] [formula omitted] and [formula omitted] are also observed in hot bands of the electronic absorption spectrum. The [formula omitted] mode can be considered a torsion by analogy to toluene [see
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The other three should be considered ring out of plane modes. We estimate the final out of plane mode at [formula omitted] The ring in plane modes being bond stretches and valence angle bonds should all be [formula omitted] The methyl group frequencies besides the torsion should include “Pls. See pdf. for this image”-C-H stretches [formula omitted] “Pls. See pdf. for this image”C-H-H bends [formula omitted] and movements of the methyl group as a whole [formula omitted] One of the movements of the methyl group as a whole should be an out of plane movement with respect to the ring which we estimate at [formula omitted] These considerations are for the electronic ground state, but due to the apparent similarity of the states (see Ref. 1) this value should be close to the actual value for the excited state. It must also be realized that the uncertainty in this value 〈E/〉 is at least as large as that for the measured value of 〈E/〉.
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(1971)
Spectrochim. Acta
, vol.27A
, pp. 2073
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LaLau, C.1
Snyder, R.G.2
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41
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85034677982
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Reference 7, Ch. 7.
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