TY - JOUR
T1 - Proton magnetic shielding tensors in benzene - From the individual molecule to the crystal
AU - Heine, Thomas
AU - Corminboeuf, Clémence
AU - Grossmann, Gisbert
AU - Haeberlen, Ulrich
PY - 2006/11/3
Y1 - 2006/11/3
N2 - Inequivalent in the crystal: The three chemically distinct calculated proton shielding tensors of solid benzene - a consequence of interactions in the crystal - can be described as the superposition of the isolated molecule and the intermolecular shielding contributions. In the ovaloid representations of the shielding tensors 1, 2, and 3 indicate the least, intermediate, and most shielded principal axes, respectively. (Figure Presented).
AB - Inequivalent in the crystal: The three chemically distinct calculated proton shielding tensors of solid benzene - a consequence of interactions in the crystal - can be described as the superposition of the isolated molecule and the intermolecular shielding contributions. In the ovaloid representations of the shielding tensors 1, 2, and 3 indicate the least, intermediate, and most shielded principal axes, respectively. (Figure Presented).
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U2 - 10.1002/anie.200601557
DO - 10.1002/anie.200601557
M3 - Article
C2 - 16986181
AN - SCOPUS:33750970878
SN - 1433-7851
VL - 45
SP - 7292
EP - 7295
JO - Angewandte Chemie - International Edition
JF - Angewandte Chemie - International Edition
IS - 43
ER -