Title: Conformations and rotational barriers of aromatic polyesters .2. rotational barriers in parahydroxybenzoic acid, polyethylene terephthalate, and small aromatic moieties
Authors: Coussens, B ×
Pierloot, Kristine
Meier, RJ #
Issue Date: Jan-1992
Publisher: Elsevier Scientific Pub. Co.
Series Title: Journal of Molecular Structure. Theochem vol:91 pages:331-344
Abstract: This paper is concerned with the calculation of the rotational barriers in parahydroxybenzoic acid and polyethylene terephthalate. To compare the calculations with accurate experimental results, experimental gas-phase data of a series of representative aromatic fragments were used to test the theoretical methods employed. AM1 and MNDO-PM3 calculations are presented for these species; ab initio methods were tested by means of extensive calculations on benzaldehyde.
ISSN: 0166-1280
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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