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Comparison of the free volume sizes and shapes determined from crystallographic and PALS data

Two different classes of molecular crystals were investigated. The first group was benzenediols, which are characterized by the same chemical composition but a different organization of their crystallographic structures; all of the compounds from this group have only one kind of free volumes. The se... Full description

Published: Warsaw, De Gruyter Open, 2015
Contained in: Nukleonika Vol. 60, No. 4 (2015), p. 771-775
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Links: Additional Link (dx.doi.org)
Additional Keywords: CHEMISCHE-ZUSAMMENSETZUNG
DIFFUSIONSKOEFFIZIENT
DIHYDROXYBENZOLE
FREIES-VOLUMEN
KRISTALLSTRUKTUR
MOLEKUELGITTER
POLYMER
POSITRONENANNIHILATIONSSPEKTROSKOPIE
POSITRONENVERNICHTUNG
DOI: 10.1515/nuka-2015-0139
Notes: Copyright: Metadaten: TEMA, Copyright WTI-Frankfurt eG
Copyright: (C) Alle Rechte beim Herausgeber
Physical Description: 5 Seiten, 20 Quellen
ID (e.g. DOI, URN): 10.1515/nuka-2015-0139
PPN (Catalogue-ID): WTI000338826
Note: WTI TEMA DB
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520 |a Two different classes of molecular crystals were investigated. The first group was benzenediols, which are characterized by the same chemical composition but a different organization of their crystallographic structures; all of the compounds from this group have only one kind of free volumes. The second class was represented by olanzapine, which has more complex chemical composition and two kinds of free volumes in the structure. The o-Ps lifetime values determined from positron annihilation lifetime spectroscopy (PALS) measurements agree quite well with those calculated for sizes found from crystallographic data for benzenediols (agreement within 10% of the lifetime values). For olanzapine, a good agreement is observed in the case of cuboidal free volumes, while for the other kind of void, the agreement is less satisfactory. Positronium diffusion coefficient determined from o-Ps redistribution in olanzapine agrees with these found for polymers. [Copyright De Gruyter Open. Reproduced with permission.] 
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