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Quantum semiempirical study of the reactivity of monomers in the synthesis of aromatic polyamides and polyimides
Author(s) -
Lozano Angel E.,
De Abajo Javier,
De La Campa José G.
Publication year - 1997
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/masy.19971220131
Subject(s) - reactivity (psychology) , monomer , electrophile , nucleophile , homo/lumo , atomic orbital , molecular orbital , polymer chemistry , chemistry , computational chemistry , materials science , organic chemistry , polymer , molecule , physics , catalysis , quantum mechanics , medicine , alternative medicine , pathology , electron
The amidation and imidation reactions have been studied by quantum semiempirical methods, determining the influence of different types of substituents on the geometries and electronic parameters of diamines, either unsilylated or silylated, diacyl chlorides and dianhydrides. It was confirmed that the energy of the frontier orbitals, E LUMO in the electrophiles and E HOMO in the nucleophiles, is the main parameter that controls the reactivity of the different monomers.