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Theoretical studies of phenol disubstituted porphyrins
Author(s) -
Wheeler Dale E.,
Czuchajowski Leszek,
Edwards W. Daniel
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560360849
Subject(s) - phenol , deprotonation , chemistry , computational chemistry , electron , photochemistry , organic chemistry , ion , physics , quantum mechanics
Calculations on neutral and oxidized phenol disubstituted porphyrins were performed. Two electron oxidation may be accompanied by loss of one or more protons at either the central NH positions or the outer OH positions. These latter oxidized and deprotonated structures may be stabilized by quinonelike forms. Our calculations support the idea that quinonelike structures are important, based both upon energetic and rotational barrier calculations.