By A.R. Katritzky, A.J. Boulton and J.M. Lagowski (Eds.)
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Soc. 82,1515 57 58 (1960). 61 H. E. Simmons, D. C. Blometrom, and R. D. Vest, J . Am. Soc. 84, 6a H. E. Simmons, D. C. Blornstrom, and R. D. Vest, J . Am. Chem. Soc. 84, 63 H. E. Simmons, D. C. Blomstrom, and R. D. Vest, J . Am. Chem. 84, 4782 (1962). 4756 (1962). 4772 (1962). H. E. Simmons,R. D. Vest, D. C. Blometrom,J. R. Roland, and T. L. C~irns, J . Am. Chem. Soc. 84,4746 (1962). 65 G. BEhr, Angew. Chem. 68,526 (1956). 66 G. BEhr and G. Schleitzer, Chem. Ber. 88, 1771 (1955). 67 G. Biihr and G .
111. R. ZAHRADN~K parent hydrocarbons. The results of experimental and theoretical studies are summarized in Table V. Figure 14 shows a fairly close correlation between the experimental and theoretical data, the regressionline lying in the vicinity of that for benzenoid hydrocarbons. The same figure also shows the regression lines for additional classes of hydrocarbons. It has been demonstrated160that the splitting in the plot of GeZp against E ( N + V,)into several partial dependences is due to the varying contributions of the electronic repulsion integrals to the total excitation energies for various classes of substances; put in another way, these integrals have a character of structure-dependent quantities.
University of Paris, Paris, 144 145 M. 1960. 149R. 150 Zahradnik, D. VlachovB, and J. Kouteck9, CoUection Czech. Chem. Commun. 27,2336 (1962). H. Hosoya, J. Tanaka, and S. Nagakura, BuU. Chem. Japan 33, 850 (1960). Smith, L. L. , and W. N. Lipscomb,J . Am. Chem. 85, 846 (1963). 162 H. P. Koch and W. Moffitt, Tram. Furaday SOC. 47,7 (1961). 153 W. Moffitt, Proc. Rgy. SOC. (London)200A,409 (1950). 151 T. Jordan, H. W. 42 R. ZAHRADN~K [Sec. 111. H. THERMOCHEMISTRY, GEOMETRICAL STRUCTURE, AND INFRARED SPECTRA Studies belonging in this section are mentioned only very briefly since none of them includes a quantum-chemical treatment ;they are of indirect importance for such a treatment, however.