The present communication reports the study of the crystalline structure of the 2,3-exodisyndiotactic polynorbornene obtained by catalysts based on TiCl4. Using molecular modelling methods combined with powder X-ray diffraction patterns analysis the 2,3-exo-disyndiotactic stereochemistry was proved with stereoregular polynorbornene (dsPNB) chains adopting an unusual conformation in the crystalline state. The helices packing leave an empty accessible tubular channel at the core, in which guest molecules like toluene can be hosted. Molecular modelling, including also quantum mechanics calculations specific for solid state phases, demonstrated the stability of empty and host guest crystalline structures.

2,3-EXO-DISYNDIOTACTIC POLYNORBORNENE: A CRYSTALLINE POLYMER WITH TUBULAR HELICAL MOLECULAR STRUCTURE

FAMULARI, ANTONINO;BAGGIOLI, ALBERTO;MEILLE, STEFANO VALDO
2012

Abstract

The present communication reports the study of the crystalline structure of the 2,3-exodisyndiotactic polynorbornene obtained by catalysts based on TiCl4. Using molecular modelling methods combined with powder X-ray diffraction patterns analysis the 2,3-exo-disyndiotactic stereochemistry was proved with stereoregular polynorbornene (dsPNB) chains adopting an unusual conformation in the crystalline state. The helices packing leave an empty accessible tubular channel at the core, in which guest molecules like toluene can be hosted. Molecular modelling, including also quantum mechanics calculations specific for solid state phases, demonstrated the stability of empty and host guest crystalline structures.
AICIng 2012 – Atti del Convegno
2; 3-exo-didyndiotactic polynorbornene; tubular helical structure; host-guest structure; molecular absorption; molecular modeling
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11311/690205
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