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Reference structure) (95) However, the basic difficulty with the RE concept is the hypothetical nature of this reference structure; its choice is therefore, to some extent, arbitrary. ) are predicted to be aromatic. In recent years this concept has been reinvestigated by Dewar,(5) who made use of a polyene reference structure instead of the usual isolated double bond reference structure. ". ". (polyene bond) (97) bonds Dewar and co-workers have calculated DRE values using a variant(5,13) of the SCF 1T-MO method and have obtained good predictions of aromaticity(5,13,98-1Ol) of all classes of conjugated compounds.
61, 2700-2706 (1974). I. Gutman and N. Trinajstic, Croat. Chem. Acta 45,539-545 (1973). C. F. , J. Am. Chem. Soc. 91, 2732-2736 (1969). I. Gutman and N. Trinajstic, Chem. Phys. Lett. 20, 257-260 (1973). C. F. , private communication (April 1975). W. H. Wheland, The Theory of Resonance and Its Application to Organic Chemistry, Wiley, New York (1953). I. Gutman, N. Trinajstic, and C. F. , to be published. I. Gutman and N. Trinajstic, Croat. Chem. Acta 47, 35-39 (1975). 27 28 N. Trinajstic 96. 97.
C. Evans 1. 1. Methodology Quantum mechanics, originally developed as a means to aid in the understanding of the source of molecular spectra, now provides the chemist the basis for prediction and explanation of many other physical properties, such as the geometry and stability of molecules. In principle, any physically observable quantity can be calculated quantum mechanically if the corresponding Schrodinger equation can be solved. 1. The Hamiltonian In order to solve the Schrodinger equation, it is essential to first define the kinds of interactions that exist among the particles of a molecular system.