The interaction between NaCl and 1,2-dimethoxyethylene is used to model ion binding to a neutral polymer. The relative binding energies involving different ion-polymer structures were calculated using minimal basis STO-3G and split valence 3-21G ab-initio and CNDO/2 semi-empirical wavefunctions. The results obtained are consistent with an adsorption model in which the cation is primarily adsorbed on the oxygen sites. The counter ion is then bound by the charged polymer in a form consistent with an ion pair structure. These results are consistent with recent experimental studies on polyoxyethylene (POE). Additional calculations were performed to include specific interactions with the liquid environment. Electrostatic solvation effects, introduced through the self-consistent reaction field (SCRF) model, appear to be significant in the stabilization of a solvent-separated ion-pair structure. However, the global stabilization produced by both specific and electrostatic solvations predicts
Carriedo, Gabino A.; García Alonso, Francisco Javier; García Álvarez, J. Luis; Díaz Valenzuela, Carlos; Yutronic Sáez, Nicolás(Elsevier Ltd, 2002)
The polyspirophosphazene copolymer {[NP(O2C12H8)]0.7[NP(OC5H4N)2]0.3}n (2); that carries pyridine side groups has been
prepared from [NPCl2]n , by reaction first with 2,2?-dihydroxybiphenyl and potassium carbonate in THF ...
González-Henríquez, Carmen M.; Tagle, Luis H.; Terraza, Claudio A.; Leiva, Ángel; Barriga González, Andrés Antonio; Volkmann, Ulrich G.; Cabrera, Alejandro L.; Ramos-Moore, Esteban; Pavez-Moreno, Maximiliano(2012)
Polyesters were synthesized by direct polycondensation of thiophene-2,5-dicarboxylic acid and five different silarylene-containing diphenols using a tosyl chloride/pyridine/N,N-dimethylformamide system as a condensing ...
A thermoplastic elastomer polyethylene (TEPE) based on an ethylene/1-butene copolymer having shape memory effect (SME) without any chemical modification is presented and the effect of adding either carbon nanotubes or ...