Structural and Electronic Properties of Co-corrole, Co-corrin, and Co-porphyrin

A quantitative study of the structure and electronic properties of Co-corrole, Co-corrin, and Co-porphyrin, using density functional theory, is reported. The structure of each macrocycle is optimized, with no symmetry constraints, by considering different spin states. The ground-state structures and...

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Veröffentlicht in:	Inorganic chemistry 2001-01, Vol.40 (1), p.11-17
Hauptverfasser:	Rovira, Carme, Kunc, Karel, Hutter, Jürg, Parrinello, Michele
Format:	Artikel
Sprache:	eng
Schlagworte:	Cobalt Corrinoids Metalloporphyrins - chemistry Models, Molecular Molecular Conformation Porphyrins - chemistry Structure-Activity Relationship
Online-Zugang:	Volltext
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