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Ab initio calculations on the vibrational behavior of ladder type oligo( p ‐phenylenes)
Author(s) -
Somitsch Dieter,
Wenzl Franz P.,
Scherf Ulrich,
Leising Günther,
Knoll Peter
Publication year - 2002
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/1521-3900(200205)181:1<389::aid-masy389>3.0.co;2-s
Subject(s) - side chain , aromaticity , raman spectroscopy , ab initio , chemistry , computational chemistry , crystallography , materials science , polymer chemistry , molecule , polymer , organic chemistry , physics , optics
Ab initio calculations of the Raman spectra of ladder type oligo ( p ‐phenylenes) (LOPP) were done in order to study the influence of the side chains attached on the methine bridge and the aromatic rings. We found that the aromatic CC stretching modes and the interring CC stretching modes are significantly influenced. Due to the attachment of an aromatic side chain on the methin bridge, an additional strong mode appears in the interring CC stretching region. Side chains on the aromatic rings cause a splitting of the aromatic CC stretching mode.