Synthesis and molecular modelling studies of resorcin[4]arene-capped porphyrinsElectronic supplementary information (ESI) available: Benzene-d6 shifts of compound 7 compared with those of component units, details on the new parameters added to heme29 and cartesian coordinate files of lowest-energy conformations of 3, 5 and 7 (benzene inside) on the molecular modelling studies (pdb and arc files). See http://www.rsc.org/suppdata/ob/b3/b303741j/See Ref. 1

Autor:	Andrea Tafi, Benedetto Di Blasio, Rebecca Pogni, Carlo Galeffi, P. Ricciardi, Bruno Botta, Giuliano Delle Monache, Isidoro Garella, Maurizio Botta, Rosa Iacovino
Rok vydání:	2003
Předmět:	chemistry.chemical_compound Cavity size chemistry Organic Chemistry Polymer chemistry Molecule Physical and Theoretical Chemistry Photochemistry Benzene Biochemistry Porphyrin
Zdroj:	Organic & Biomolecular Chemistry. 1:3131
ISSN:	1477-0539 1477-0520
DOI:	10.1039/b303741j
Popis:	Three new resorcin[4]arene-capped porphyrins (3, 5 and 7) different in the porphyrin skeleton, in the linking arms and in the cavity dimensions, have been synthesised. Molecular modelling calculations explored the conformations and the cavity size of the three compounds and showed that their hydrophobic pockets can accommodate one molecule of water or methane (3 and 5), or benzene (7) without any distortion. Notably, the capped porphyrin 5 was able to inhibit the oxidation of Co(II) to Co(III), whereas compound 7 did it only partially.
Databáze:	OpenAIRE
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