Description: p-N,N′-tetraacetylodiaminodurene. The structure and vibrational spectra

This title appears in the Scientific Report : 2015

p-N,N′-tetraacetylodiaminodurene. The structure and vibrational spectra

The crystal and molecular structure of p-N,N′-tetraacetylodiaminodurene (TADD) is reported based on the X-ray diffraction studies. The N-acetyl moieties are planar and all N-acetyl groups are perpendicular to the ring plane. Methyl groups both of acetyl moieties and of durene form a number of non-co...

Personal Name(s):	Bator, G. (Corresponding author)
	Rok, M. / Sawka-Dobrowolska, W. / Sobczyk, L. / Zamponi, M. / Pawlukojć, A.
Contributing Institute:	JCNS-FRM-II; JCNS-FRM-II Neutronenstreuung; JCNS-1
Published in:	Chemical physics, 459 (2015) S. 148 - 154
Imprint:	Amsterdam [u.a.] Elsevier Science 2015
DOI:	10.1016/j.chemphys.2015.08.005
Document Type:	Journal Article
Research Program:	Jülich Centre for Neutron Research (JCNS) FRM II / MLZ
Subject (ZB):	Condensed Matter Physics > 0 Polymers, Soft Nano Particles and Proteins > 1 Key Technologies > 0
Link:	Restricted OpenAccess Restricted
	Publikationsportal JuSER

Please use the identifier: http://dx.doi.org/10.1016/j.chemphys.2015.08.005 in citations.
Please use the identifier: http://hdl.handle.net/2128/9746 in citations.

The crystal and molecular structure of p-N,N′-tetraacetylodiaminodurene (TADD) is reported based on the X-ray diffraction studies. The N-acetyl moieties are planar and all N-acetyl groups are perpendicular to the ring plane. Methyl groups both of acetyl moieties and of durene form a number of non-conventional hydrogen bonds with nitrogen and oxygen atoms. The vibrational spectra very well reflect the structure of molecules and their contacts. They are compared with calculated data by using various theoretical approaches. The neutron scattering spectra show two tunnel lines of low energy values (at ±0.9 and ±2.3 μeV at 4 K), which can be ascribed to methyl groups of N-acetyl moieties, which behave more freely than those attached to the phenyl ring.