The conformation and solid state structure of the two α and β polymorphs of poly(butylene terephthalate) are here studied by means of state-of-the-art first principles calculations, carried out both for the crystals and the infinite one dimensional chain models. Focusing in details on the debated β form, induced by mechanical deformation, we verified the setting on of an all-trans conformation, as also supported by the simulation of the infrared spectra of the different polymorphs compared to the available experimental spectra. The transition from the α to the β form is also simulated by applying increasing strains to the infinite polymer chain: a peculiar evolution of the intramolecular structure is indeed predicted, showing a transition from the GTG′ conformation found for the α form to the TTT conformation of the strained β form.

Polymorphism of Poly(butylene terephthalate) Investigated by Means of Periodic Density Functional Theory Calculations

MILANI, ALBERTO;GALIMBERTI, DARIA RUTH
2014-01-01

Abstract

The conformation and solid state structure of the two α and β polymorphs of poly(butylene terephthalate) are here studied by means of state-of-the-art first principles calculations, carried out both for the crystals and the infinite one dimensional chain models. Focusing in details on the debated β form, induced by mechanical deformation, we verified the setting on of an all-trans conformation, as also supported by the simulation of the infrared spectra of the different polymorphs compared to the available experimental spectra. The transition from the α to the β form is also simulated by applying increasing strains to the infinite polymer chain: a peculiar evolution of the intramolecular structure is indeed predicted, showing a transition from the GTG′ conformation found for the α form to the TTT conformation of the strained β form.
2014
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11311/776916
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