ON the conjugation in macrocycles: the electronic structure and spectrum of hemiporphyrazine

Autor:	Elena Cervone, Mario Bossa, P. Nota, I. Grella
Rok vydání:	1990
Předmět:	CNDO/2 chemistry.chemical_compound Computational chemistry Chemistry Spectrum (functional analysis) Resonance theory Phthalocyanine Electronic structure Physical and Theoretical Chemistry Condensed Matter Physics Photochemistry Biochemistry Porphyrin
Zdroj:	Journal of Molecular Structure: THEOCHEM. 210:267-271
ISSN:	0166-1280
DOI:	10.1016/0166-1280(90)80051-o
Popis:	The differences in conjugation existing in macrocycles like porphyrin, phthalocyanine and hemiporphyrazine are explained in terms of elementary resonance theory and of π-interaction energy. The electronic spectrum of hemiporphyrazine is interpreted via the CNDO/CI method and the results are compared with those obtained for the other two macrocycles.
Databáze:	OpenAIRE
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