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Crystal Structure of a Highly Efficient Clarifying Agent for Isotactic Polypropylene

Title data

Schmidt, Marko ; Wittmann, Johannes J. ; Kress, Roman ; Schneider, Denis ; Steuernagel, Stefan ; Schmidt, Hans-Werner ; Senker, Jürgen:
Crystal Structure of a Highly Efficient Clarifying Agent for Isotactic Polypropylene.
In: Crystal Growth & Design. Vol. 12 (2012) Issue 5 . - pp. 2543-2551.
ISSN 1528-7505
DOI: https://doi.org/10.1021/cg300151s

Official URL: Volltext

Abstract in another language

Using a combined approach based on X-ray powder diffraction and solid-state NMR spectroscopy we were able to determine the crystal structure of 1,3,5-tris(2,2-dimethylpropionylamino)benzene, an efficient clarifying agent for isotactic polypropylene. The XPRD data and 1D solid-state NMR experiments allowed excluding most of the possible primitive orthorhombic space groups with the exception of 11. The structure solution was carried out using real space methods including a close-contact penalty. Four space groups lead to reasonable wRp values below 10 %. 13C13C double quantum (DQ) experiments of the labeled carbonyl group were measured with a supercycled symmetry based dipolar recoupling sequence. Taking into account the wRp values after Rietveld refinement as well as simulations of DQ build-up curves based on nine spin systems, the space group P212121 is clearly favored. The largest dipolar coupling within these spin systems was about 60 Hz corresponding to a distance of 5 Å. 1,3,5-tris(2,2-dimethylpropionylamino)benzene crystallizes in an orthorhombic metric (a = 14.91(5) Å, b = 24.05(8) Å, c = 6.80(2) Å). The molecules are arranged in a pseudo hexagonal rod packing with medium-strong hydrogen bonds and π-stacking. The antiferroelectric arrangement of neighbored rods leads to an averaging of the net dipolar moment in the whole crystal.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties
Faculties > Faculty of Biology, Chemistry and Earth Sciences
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Anorganic Chemistry III
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Anorganic Chemistry III > Chair Anorganic Chemistry III - Univ.-Prof. Dr. Jürgen Senker
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Macromolecular Chemistry I
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Macromolecular Chemistry I > Chair Macromolecular Chemistry I - Univ.-Prof. Dr. Hans-Werner Schmidt
Profile Fields
Profile Fields > Advanced Fields
Profile Fields > Advanced Fields > Polymer and Colloid Science
Profile Fields > Advanced Fields > Advanced Materials
Research Institutions
Research Institutions > Research Centres
Research Institutions > Research Centres > Bayreuth Institute of Macromolecular Research - BIMF
Research Institutions > Collaborative Research Centers, Research Unit
Research Institutions > Collaborative Research Centers, Research Unit > SFB 840 Von partikulären Nanosystemen zur Mesotechnologie
Research Institutions > Collaborative Research Centers, Research Unit > SFB 840 Von partikulären Nanosystemen zur Mesotechnologie > SFB 840 - TP B 4
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 540 Chemistry
Date Deposited: 02 Dec 2014 07:57
Last Modified: 29 Jun 2015 09:11
URI: https://eref.uni-bayreuth.de/id/eprint/4321