<abstract xmlns="http://www.w3.org/1999/xhtml"><p>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 <italic>o</italic>-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 <italic>o</italic>-Ps redistribution in olanzapine agrees with these found for polymers.</p></abstract>

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.

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

Department of Nuclear Methods, Institute of Physics, Maria Curie-Sklodowska University, 1 M. Curie-Skłodowskiej Sq., 20-031 Lublin, Poland

Nukleonika

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Two different classes of molecular crystals were investigated. The first group was benzenediols, which are characterized by the same chemical composition but a...

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

Published Online: Dec 01, 2015

Page range: 771 - 775

Received: Jul 09, 2015

Accepted: Aug 28, 2015

DOI: https://doi.org/10.1515/nuka-2015-0139

Keywords
benzenediols, free volume, molecular crystals olanzapine, positron annihilation, positronium, positronium diffusion coefficient

© 2015 Maciej Tydda et al., published by De Gruyter Open

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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

Published Online: Dec 01, 2015

Page range: 771 - 775

Received: Jul 09, 2015

Accepted: Aug 28, 2015

DOI: https://doi.org/10.1515/nuka-2015-0139

Keywordsbenzenediols, free volume, molecular crystals olanzapine, positron annihilation, positronium, positronium diffusion coefficient

© 2015 Maciej Tydda et al., published by De Gruyter Open

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Keywords
benzenediols, free volume, molecular crystals olanzapine, positron annihilation, positronium, positronium diffusion coefficient