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MO study of flavin reduction
Author(s) -
Teitell Murray F.,
Fox J. Lawrence
Publication year - 1982
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.560220310
Subject(s) - flavin group , chemistry , mindo , bent molecular geometry , semiquinone , redox , photochemistry , planar , computational chemistry , inorganic chemistry , molecule , organic chemistry , enzyme , computer graphics (images) , computer science
Abstract MINDO /3 calculations have been performed on semiquinone and fully reduced lumiflavins and on hydroperoxy adducts of lumiflavin. Frontier orbital indices were calculated. Reduction of the flavin was studied in bent and planar flavin rings. The results suggest that the planar reduced flavin has a smaller ionization potential than the bent reduced flavin. This could account for the low redox potential of protein‐bound reduced flavins.