16-Superposition des spectres de diffraction X pour la phase hexagonale II de 1,3-adamantanediol à 294 K de groupe d'espace P6 3 /mcm : expérimental (cercles rouges), calculé après affinement Rietveld (ligne noire), différence entre les deux (ligne bleue) et les positions des réflexions de Bragg ,
, L'insertion correspond aux données entre 40 ? et 80 ? (amplifiées par un facteur 10)
, ) Å et c= 10,8431(6) Å. La structure cristalline (II), est caractérisée par l'existence d'un désordre au niveau de l'atome d'hydrogène lié à l'atome d'oxygène, ce désordre est dû au fait que la molécule est positionnée sur un miroir contenant a et c (ou sur un miroir contenant b et c puisque la maille est hexagonale). Ce même type de désordre a été observé dans le cas du composé 1-adamantaneméthanol (chapitre IV). Mais dans le cas du 1,3-adamantanediol, la molécule se situe en plus sur un deuxième miroir perpendiculaire à l'axe c, Structure de phase basse température (II) La structure cristalline de la phase (II) du 1,3-adamantanediol est ordonnée orientationnellement, de maille hexagonale et de groupe d'espace (P6 3 /mcm, Z=6) avec a=b=, vol.11
, Pour la résolution de la structure, l'unique degré de liberté considéré est la translation suivant l'axe a (ou b) puisque la molécule est positionnée sur deux miroirs. Dû au désordre de l'atome d'hydrogène lié à l'oxygène, il n'est pas possible d'effectuer une minimisation de l'énergie du réseau cristallin. Les spectres calculé et mesuré sont superposés dans la figure V.16. Le facteur d'accord final entre les spectres calculé et mesuré
, Nous avons montré que la transition II-I est du second ordre et qu'elle peut être décrite par un paramètre ordre. Dans ce cas, le paramètre d'ordre de la transition de phase de seconde ordre (II-I) est exprimé en fonction de l, De même pour le 1-adamantaneméthanol, nous avons résolu les structures de la phase haute température (I) et celle de la basse température (II)
, Nous avons pu déterminer les structures cristallines des phases basse températures du 1,3-diméthyladamantane et 1,3-adamantanediol. Par contre dans le cas du 1,3-dibromoadamantane, aucune transition de phase n'a été observée, la structure déterminée montre que la phase solide est ordonnée. Notons qu'il n'existe aucun lien entre les structures cristallines des trois composés, Ceci est du aux différences des liaisons intermoléculaires mises en jeu dans les empilements moléculaires. ? REFERENCES (1), vol.1
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Résumé: Ce travail concerne l'étude du polymorphisme, de la dynamique et des transitions de phases de cinq dérivés de l'adamantane : 1-fluoroadamantane, 1-adamantaneméthanol, Polymorphisme, Dynamique et Transitions de phases dans les Dérivés de l'Adamantane, vol.1, p.3 ,
, Ces matériaux peuvent présenter une, voire plusieurs, transitions de phases. Le 1-fluoroadamantane, le 1,3-diméthyladamantane et le 1,3-adamantanediol possèdent une phase plastique avant fusion. Les structures de toutes les phases non plastiques ont été résolues principalement à partir de diagrammes de diffraction des rayons X sur poudre. Celles du 1,3-dibromoadamantane, et du 1,3-diméthyladamantane sont ordonnées. L'existence d'un désordre statistique concernant l'occupation du site d'un atome a été montrée pour les autres phases. L'atome de fluor du 1-fluoroadamantane peut occuper 4 (phases III et II) ou 8 sites (phase I). Dans le cas de la phase I du 1-adamantaneméthanol et de la phase II du 1,3-adamantanediol, la symétrie du réseau implique que l'atome d'hydrogène lié à l'oxygène se partage sur deux sites. Deux mécanismes de transition ordre-désordre par une relation de groupe à sous-groupe ont été montrés, Les diagrammes pression-température ont été établis pour la majorité de ces dérivés
, phase plastique, diagramme de phase. Title: Polymorphism, Dynamics, and Phase Transitions in Adamantane Derivatives. Abstract: This work deals with the study of the polymorphism, dynamics and phases transitions of five adamantane derivatives : 1-fluoroadamantane, 1-adamantanemethanol, vol.1, p.3
The structures of all the non plastic phases have been solved, mainly from powder X-ray diffraction patterns. It is shown that 1,3-dibromoadamantane and 1,3-dimethyladamantane structures are ordered. Statistical disorder concerning the occupation of the site of one atom has been revealed in the other structures. The fluorine atom in 1-fluoroadamantane has four (phase III and II) or eight (phase I) possible equivalent sites. Due to the crystal symmetry of 1-adamantanemethanol (phase I ) and 1,3-adamantanediol (phase II), the hydrogen atom related to the oxygen atom is spitted on two sites. Two mechanisms of continuous order-disorder transitions through a group-subgroup relationship have been shown for the case of 1-fluoroadamantane and 1-adamantanemethanol using complementary experimental techniques, Pressure-Temperature phase diagrams have been established for the majority of these derivatives. These materials may have one or more phase transitions. Plastic phases are observed before melting for 1fluoroadamantane, vol.1, p.3 ,
, Laboratoire des Matériaux Céramiques Composites et Polymères, LaMaCoP, Département Physique, Faculté des sciences de Sfax, p.3000