The π-Electronic Structures and Spectra of Coumarins and Pyrones Including Sulfur Derivatives

概要

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The semiempirical SCF-MO-CI calculations were performed with the aid of the variable β-core procedure for a systematic investigation of the π-electronic structures and spectra of a series of pyrones and coumarins including sulfur derivatives. The calculated results on the π-π^* transitions indicated several significant effects of the heteroatom replacement upon the polarization direction and oscillator strength. The calculated values of the singlet π-π^* transition energies for the compounds excepting the thiothia-derivatives and the polarization directions of the lowest two π-π ^* transitions of coumarins and so on were found to be in good agreement with the observed results. Also, the changes in the π-electronic distribution in going from the ground to the lowest ^1(π, π^*) and/or ^3(π, π^*) state were in good correlation with a few experimental facts.
社団法人日本薬学会の論文
1972-04-25