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The vibrational spectra of the metalloporphins: A normal coordinate analysis of the planar vibrations in the Cu‐chelates of porphin, porphin‐ d 4 ( meso ), 1:3:5:7‐tetramethyl porphin and 1:2:3:4:5:6:7:8‐octamethyl porphin
Author(s) -
Sunder S.,
Bernstein H. J.
Publication year - 1976
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.1250050406
Subject(s) - porphin , raman spectroscopy , chemistry , molecule , delocalized electron , planar , computational chemistry , physics , organic chemistry , quantum mechanics , computer graphics (images) , computer science
Normal coordinate calculations have been carried out for all the planar vibrations of Cuporphin, Cu‐porphin‐ d 4 ( meso ), Cu‐1:2:3:4:5:6:7:8‐octamethyl porphin and Cu‐1:3:5:7‐tetramethyl porphin. A method is presented to obtain the skeleton deformation and the CC stretching force constants in large organic molecules with delocalized double bonds from the bond length values. This method enabled a satisfactory calculation of 160 observed frequencies in the resonance Raman and infrared spectra of the four Cu‐porphins by using a valance force field containing only 12 independent parameters. Assignments for some of the stronger bands in the resonance Raman spectra of heme proteins and metallo‐porphins are discussed.