Orbital interpretation

Fig. 10.12. Frontier orbital interpretation of radical substituent effects.

The authors would like to thank Dr. Kazuo Kitaura for his valuable suggestions concerning molecular orbital interpretations. The authors are, however, entirely responsible for the content of this article. 

Figure 4.8 A molecular orbital interpretation of Alder s rule.

Tossell, J. A. (1973). Molecular orbital interpretation of x-ray emission and ESCA spectral shifts in silicates. J. Phys. Chem. Solids 34, 307-19. 

Bundschuh T, Knopp R, Kim JI (2001) Laser-induced breakdown detection (LIBD) of aquatic colloids with different laser systems. Colloids Surfaces A 177 47-55 Burdett JK, McLaman TJ (1984) An orbital interpretation of Pauhng s rales. Am Mineral 69 601-621 Burdett JK, Price GD, Price SL (1981) The factors influencing sohd state structure. An interpretation using pseudopotential radii maps. Phys Rev B 24 2903-2912 Calas G, Brown GE Jr, Waychunas GA, Petiau J (1987) X-ray absorption spectroscopic studies of silicate glasses and minerals. Phys Chem Minerals 15 19-29... 

Therefore, T in (57) can be A1 A2 and B2, and 2 JA], 2 JA, and 2 JBa are the energy gaps between the 3Ai - 5Aj, 3A2 - 5A2 and 3B2 - B2 pair states, respectively. These Jr parameters can be easily decomposed in sums of components involving pairs of interacting orbitals. This is perhaps the most heuristic aspect of this approach it leads to the same orbital interpretation of the interaction parameters as in the case where there is no orbital degeneracy. For [CuCo], there is one unpaired electron around copper in a bi magnetic orbital and three unpaired electrons around cobalt that can occupy the five magnetic orbitals ai(z2),a (x2 - y2), a2(yz), bj(xy) and b2(zx). The orbital parts of the wavefunctions associated with 4A2,4B and 4B2 local states are ... 

Theoretical molecular orbital interpretations of the electronic spectra of pyrrolol l,2-a pyrimidines have also been reported.50,51... 

The theory of luminescence transitions is best described by using a molecular-energy interpretation for a molecular-orbital interpretation, the reader is referred to specialized monographs [1,2]. The transitions of an aromatic hydrocarbon, anthracene, will be used to illustrate the molecular-energy interpretation given below. 

These two ways of describing a CR1R2 ligand are indeed used, and tbis distinction is at the origin of the two families of carbene complexes in organometallic cbemistry the Fischer-type (L) and the Schrock-type (X2) carbenes. We shall return to this difierence and offer an orbital interpretation (Chapter 4, 4.3). 

J. C. Lacroix, P. Garcia, J. P. Audiere, R. Clement, O. Kahn, Electropolymerization of methoxyaniline - experimental results and frontier orbital interpretation, Synthetic Metals 1991, 44, 117. 

There are probably several factors which contribute to determining the endo exo ratio in any specific case. These include steric effects, dipole-dipole interactions, and London dispersion forces. Molecular orbital interpretations emphasize secon-dary orbital interactions between the tt orbitals on the dienophile substituent(s) and the developing tt bond between C-2 and C-3 of the diene. There are quite a few exceptions to the Alder rule, and in most cases the preference for the endo isomer is relatively modest. For example, while cyclopentadiene reacts with methyl acrylate in decalin solution to give mainly the endo adduct (75%), the endo exo ratio is solvent sensitive and ranges up to 90% endo in methanol. When a methyl substituent is added to the dienophile (methyl methacryalate), the exo product predominates. " ... 

These reactivity trends are in line with what would be expected from a frontier orbital interpretation. As shown in Fig. 12.5, electron-releasing substituents will... 

Within the orbital interpretation view presented for Eg, n = 2 for each atomic orbital pair of 2s, 2pz and 2py, 2pa, respectively. The diagonal matrix elements hki [k = 1) represent the energy of an electron in an atomic orbital a the non-diagonal matrix elements hki [k 7 1) are the overlap energy integrals (3... 

Figure 9.4. Molecular orbital interpretation of polaron- and bipolaron-like charge state formation in polythiophene oligomers.

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