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Tris-o-phenylenedioxycyclotriphosphazene (TPP) Inclusion Compounds Containing a Dipolar Molecular Rotor

SYSNO ASEP	0427671
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Tris-o-phenylenedioxycyclotriphosphazene (TPP) Inclusion Compounds Containing a Dipolar Molecular Rotor
Author(s)	Kobr, L. (US) Zhao, K. (US) Shen, Y. (US) Shoemaker, R. K. (US) Rogers, C. T. (US) Michl, Josef (UOCHB-X)_{RID, ORCID}
Number of authors	6
Source Title	Crystal Growth & Design. - : American Chemical Society - ISSN 1528-7483 Roč. 14, č. 2 (2014), s. 559-568
Number of pages	10 s.
Language	eng - English
Country	US - United States
Keywords	aromatic nanochannels ; single-molecule ; dynamics
Subject RIV	CC - Organic Chemistry
Institutional support	UOCHB-X - RVO:61388963
UT WOS	000331014600023
EID SCOPUS	84893655189
DOI	10.1021/cg4013608
Annotation	A rod-shaped molecular rotor consisting of a p-terphenyl shaft attached to p-carborane whose antipodal position carries a dipolar 2,3-dichlorophenyl rotator forms an inclusion compound with hexagonal tris-o-phenylenedioxycyclotriphosphazene (TPP). Results of solid-state NMR spectroscopy, X-ray powder diffraction, dielectric loss spectroscopy, and density functional theory calculations lead us to propose that the whole molecule inserts into the TPP channels, with the rotator located in the outermost surface layer. Although the placement and alignment of the dipoles at the surface appear favorable, the sample does not exhibit collective behavior even at 7 K, presumably due to the relatively large barrier to rotation (similar to 8.6 kcal/mol). In incompletely annealed samples of the inclusion compound, some of the rotators protrude outside the surface and have a rotational barrier of similar to 3.4 kcal/mol. In the inclusion compound of an analog in which the rotator is replaced with a methyl group, some of the methyl substituents are located inside the surface layer of TPP and others protrude above it.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2015

Number of the records: 1