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Theoretical π‐π* absorption and circular dichroic spectra of helical poly( L ‐proline) forms I and II
Author(s) -
Applequist Jon
Publication year - 1981
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.1981.360201103
Subject(s) - chemistry , dichroic glass , spectral line , crystallography , absorption (acoustics) , molecule , absorption spectroscopy , dipole , diffraction , side chain , stereochemistry , polymer , optics , physics , organic chemistry , astronomy
Absorption and CD spectra of the π‐π* transition near 200 nm are calculated for helical (Pro) n I and II ( n = 6, 10) using the dipole interaction model, including interactions among all atoms, with optical parameters obtained from previous studies of related molecules. Calculated spectra for (Ala) n and (Pro) n in the same conformation show marked differences. The spectra for (Pro) n are sensitive to side‐chain structure but are found to agree reasonably well with exeriment for forms I and II when the side‐chain CC bond length is set at 1.54 Å, with structural data otherwise obtained from x‐ray diffraction studies.