TY  - JOUR
A1  - Bock, Hans
A1  - Meuret, Jochen
A1  - Bats, Jan W.
A1  - Havlas, Zdenek
T1  - Strukturen sterisch überfüllter Moleküle, 39 [1,2]. Einkristall- und Gasphasen-Strukturen von 1,4-Bis(trimethylsiloxy)benzol
T1  - Structures of Sterically Overcrowded Molecules 39 [1,2]. Single Crystal and Gas Phase Structures of l,4-Bis(trimethylsiloxy)benzene
T2  - Zeitschrift für Naturforschung, B
N2  - 1,4-Bis(trimethylsiloxy)benzene has been crystallized both by vacuum sublimation and from «-heptane solution, which each yielded colourless plates with identical monoclinic unit cell dimensions (P2/n, Z = 4). The conformation of C[ symmetry shows the two (H3C)3SiO-substituents to be conrotationally twisted around the O-( C6H4)-O axis by dihedral angles o f ± 60°. According to the photoelectron spectroscopic ionisation pattern and its Koopmans’ assignment, IEVn = -εJAM 1, by AM 1 eigenvalues, the gas phase structure should also be of C, symmetry. The results of geometry-optimized MNDO , AM 1 or PM 3 calculations for the monosubstituted derivative H5C6-OS i(CH3)3 are compared with respect to the quality of their fit to the measured data.
KW  - Sterically Overcrowded Organosilicon Molecules
KW  - Single Crystal Structure
KW  - Photoelectron Spectroscopy
KW  - Quantum Chemical Calculations
Y1  - 2014
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/81645
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-816457
SN  - 1865-7117
SN  - 0932-0776
VL  - 49.1994
IS  - 2
SP  - 288
EP  - 296
PB  - Verlag der Zeitschrift für Naturforschung
CY  - Tübingen
ER  -