Abstract
The electronic structure of macrocycles porphyrin and hemiporphyrazine is studied with the PPP method. The differences in conjugation existing in the two systems are discussed and compared with their experimental properties. In particular the possibility for the hemiporphyrazine to give rise to conducting materials is investigated. The electronic spectrum of hemiporphyrazine in the range 400–250 nm is recorded, assigned and compared with that of porphyrin. The spectrum is reproduced by a sum of gaussian functions centered on the computed transition energies.
Riassunto
La struttura elettronica dei macrocicli porfirina ed emiporfirazina è studiata mediante il metodo PPP. Vengono messe in evidenza le diverse caratteristiche della coniugazione presente nei due sistemi. Queste caratteristiche vengono correlate con le rispettive proprietà sperimentali ed in particolare con la possibilità, nel caso dell’emiporfirazina, di modificarle al fine di ottenere polimeri conduttori. Lo spettro elettronico dell’emiporfirazina da 400 a 250 nm è misurato, interpretato e confrontato con quello della porfirina. Lo stesso spettro è ben riprodotto con una somma di gaussiane centrate sulle frequenze delle transizioni calcolate.
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Nella seduta del 14 giugno 1990.
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Adamo, N.d.C., Bossa, M., Cervone, E. et al. Proprietà elettroniche di macrocicli azotati. Porfirina ed emiporfirazina. Rend. Fis. Acc. Lincei 2, 15–33 (1991). https://doi.org/10.1007/BF03010409
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DOI: https://doi.org/10.1007/BF03010409