TY  - JOUR
AU  - Bator, G.
AU  - Rok, M.
AU  - Sawka-Dobrowolska, W.
AU  - Sobczyk, L.
AU  - Zamponi, M.
AU  - Pawlukojć, A.
TI  - p-N,N′-tetraacetylodiaminodurene. The structure and vibrational spectra
JO  - Chemical physics
VL  - 459
SN  - 0301-0104
CY  - Amsterdam [u.a.]
PB  - Elsevier Science
M1  - FZJ-2015-07593
SP  - 148 - 154
PY  - 2015
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000361453500020
DO  - DOI:10.1016/j.chemphys.2015.08.005
UR  - https://juser.fz-juelich.de/record/279711
ER  -