Semiempirische SCF-Rechnungen zur Hydroxypyridin-Pyridon-Tautomerie Semiempirical SCF-Calculations on the Hydroxypyridine-Pyridone-Tautomerism
نویسنده
چکیده
T h e e l e c t r o n i c s p e c t r a o f a s e r i e s o f s u b s t i t u t e d 4 h y d r o x y p y r i d o n e s a r e c a l c u l a t e d b y t h e C N D O / C I m e t h o d . B e s t a g r e e m e n t b e t w e e n o b s e r v e d a n d c a l c u l a t e d t r a n s i t i o n e n e r g i e s i s o b t a i n e d w h e n t h e g e o m e t r y o f t h e p y r i d o n e f o r m i s a s s u m e d . I n a d d i t i o n , M I N D O / 2 c a l c u l a t i o n s p r e d i c t t h e p y r i d o n e t a u t o m e r t o b e t h e m o r e s t a b l e o n e i n m o s t c a s e s .
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