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Solid state effects

In the pseiidopotential construction, the atomic wavefrmctions for the valence electrons are taken to be nodeless. The pseiido-wavefrmction is taken to be identical to the appropriate all-electron wavefimction m the regions of interest for solid-state effects. For the core region, the wavefimction is extrapolated back to the... [Pg.110]

In the following section, step by step a qualitative picture is formed describing the impact of intcrmolecular interactions oil the absorption and luminescence of organic conjugated chains. The present calculations do not distinguish between dimers and aggregates (for which the wavefunctions of adjacent chains interact in the ground state, due to, for instance, solid-state effects) and excimers (where overlap occurs only upon photoexcitation) [29]. [Pg.60]

For parameters taken from crystal structures, no systematic predictions can be made of how the intermolecular interactions in the crystal may affect distances and angles. These potential solid state effects preclude comparisons within a level of several hundredths of an A for bond lengths and several degrees for angles. Operational effects are particularly large for C-H bonds, which are characteristically smaller in crystallographic studies compared to those found by the other methods. [Pg.142]

We now consider heteroaromatic diamines with the condition that an amino group is not a to a heterocyclic nitrogen. The only thermochemical data we can find are for 2,8-diamino acridine for which the solid-phase enthalpy is 127 7 kJmol-1. In the absence of significant substituent and solid state effects, thermoneutrality is expected for the conproportionation reaction 40 that produces diaminoarenes from monoamine derivatives. [Pg.354]

It is not our aim to provide here a comprehensive review of solid-state organic chemistry. We intend rather to dwell on the interplay between stereochemical factors and solid-state effects, using examples from the literature as illustrations. Before this elaboration, however, we provide a brief discussion of some relevant aspects of organic crystal structures and their roles in determining reaction course. [Pg.134]

The basic theories of physics - classical mechanics and electromagnetism, relativity theory, quantum mechanics, statistical mechanics, quantum electrodynamics - support the theoretical apparatus which is used in molecular sciences. Quantum mechanics plays a particular role in theoretical chemistry, providing the basis for the valence theories which allow to interpret the structure of molecules and for the spectroscopic models employed in the determination of structural information from spectral patterns. Indeed, Quantum Chemistry often appears synonymous with Theoretical Chemistry it will, therefore, constitute a major part of this book series. However, the scope of the series will also include other areas of theoretical chemistry, such as mathematical chemistry (which involves the use of algebra and topology in the analysis of molecular structures and reactions) molecular mechanics, molecular dynamics and chemical thermodynamics, which play an important role in rationalizing the geometric and electronic structures of molecular assemblies and polymers, clusters and crystals surface, interface, solvent and solid-state effects excited-state dynamics, reactive collisions, and chemical reactions. [Pg.428]

An appreciation of the crystal field effect on the vibrations of the Bravais cell which is repeated to build the crystal is extremely important when interpreting the vibrational spectra of many substances, since in the presence of a crystal field influence the number of observed bands in the spectrum cannot be directly determined from the formula unit which goes to make up the unit cell. In other words, there is almost always a larger number of bands to account for when investigating solid state samples. The solid state effects often cause degenerate bands to split in the same degree as symmetric and antisymmetric stretching modes split. [Pg.83]

Naturally, the bands in this region may well represent a blend of the (v = 1) —(v = 2) and (n = 2) — (n = 3) aromatic CH stretching transitions with overtones and combinations involving aromatic CC stretches as well as aliphatic CH stretches. Many PAHs which do not have aliphatic side groups show weak absorptions near these frequencies. For example, Fig. 6 shows that chrysene, pyrene and coronene all show substructure on a broad component. Chrysene and coronene show a peak at about 2910 and 2845 cm-1 while pyrene has a broad (weak) plateau from 2950-2880 cm-1, which is similar to the emission plateau observed from the astronomical object BD + 30°3639 [44]. In the laboratory spectra these are due to overtone and combination bands which have been perturbed sufficiently by solid state effects to absorb weakly [35, 36, 37, 38, 39]. The perturbations within the PAH clusters that are suspended in salt pellets induce IR activity and broaden the individual bands causing them to overlap. In free vibrationally excited PAHs, perhaps Fermi resonances between the overtones and combinations of C-C stretching vibrations with the highly excited C-H modes can sufficiently enhance the intensities of these presumably weak bands to produce the observed intensites. [Pg.14]

One of the great advantages in studying the catalytic activity of organic solids is that sometimes the heterogeneous reaction may be compared with reactions of the same molecule in solution, by which special solid state effects can be eliminated. An example of this is the study of hydrogen adsorption by anion radicals and di-anions of anthracene in tetrahydrofuran-solution. The following mechanisms have been proposed 43 ... [Pg.9]


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See also in sourсe #XX -- [ Pg.143 ]




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Pressure solid-state reactions effects

Solid-state polycondensation particle size effect

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Vibrational spectra solid state effects

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