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A computational study of 2,5‐dibenzylidenecyclopentanone and 2,6‐dibenzylidenecyclohexanone, model compounds for poly(arylidenecycloalkanones)
Author(s) -
Sanford Elizabeth M.,
Paulisse Kevin W.,
Reeves Jonathan T.
Publication year - 1999
Publication title -
journal of applied polymer science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.575
H-Index - 166
eISSN - 1097-4628
pISSN - 0021-8995
DOI - 10.1002/(sici)1097-4628(19991128)74:9<2255::aid-app14>3.0.co;2-f
Subject(s) - computational chemistry , thermodynamics , polymer , chemistry , work (physics) , materials science , physics , organic chemistry
The relative energies of the three possible isomers of 2,5‐dibenzylidenecyclopentanone and of 2,6‐dibenzylidenecyclohexanone were calculated using Mechanics, MOPAC, and MOPAC with CI. The calculated lowest energy isomer of each compound agrees with known spectroscopic and crystallographic data. This work shows that the “SCF‐CI” calculations previously reported on 2,5‐dibenzylidenecyclopentanone do not predict the actual structure of the compound and should not be used to predict the structure of the corresponding polymer. © 1999 John Wiley & Sons, Inc. J Appl Polym Sci 74: 2255–2257, 1999