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A theoretical study of polyimide flexibility
journal contribution
posted on 2000-03-01, 00:00 authored by Tiffany WalshTiffany Walsh, C G Harkins, A P SuttonThe flexibility of a model polyimide, pyromellitic-dianhydride 1,4-oxydianiline (PMDA-ODA) is investigated using fully ab initio methods. Hartree-Fock, second-order Møller-Plesset theory (MP2) and density-functional theory (DFT) methods are employed along with both numerical and Gaussian basis sets. A hybrid scheme which combines energies and first derivatives is also used and appraised for this system. Energies of monomer fragments of the polyimide as a function of torsional angle are calculated using geometry optimizations. Extensive comparisons are made with maleanil, a smaller fragment of PMDA-ODA.
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Journal
Journal of chemical physicsVolume
112Issue
9Pagination
4402 - 4412Publisher
American Institute of PhysicsLocation
Melville, N.Y.ISSN
0021-9606Language
engPublication classification
C1.1 Refereed article in a scholarly journalCopyright notice
2000, American Institute of PhysicsUsage metrics
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