Abstract
Quantum-chemical calculation of the electron densities on the atoms and the Wiberg indexes in coumarin and 3-amino-3-hydroxy-, and 3-carboxycoumarin molecules within the CNDO/2 approximation was accomplished. The 13C NMR spectra of the indicated compounds were recorded. The effect of the nature of the substituent in the pyrone ring on the electron structures of 3-substituted coumarin derivatives was evaluated on the basis of the data obtained. The character and degree of the relationship between the chemical shifts and the electron densities on the carbon atoms were established by means of regression analysis.
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