Proton magnetic shielding tensors in benzene-from the individual molecule to the crystal
Heine, Thomas; Corminboeuf, Clemence; Grossmann, Gisbert; Haeberlen, Ulrich
2006

Abstract

Three chem. distinct calcd. proton shielding tensors of solid benzene - a consequence of interactions in the crystal - can be described as the superposition of the isolated mol. and the intermol. shielding contributions. In the ovaloid representations of the shielding tensors 1, 2, and 3 indicate the least, intermediate, and the most shielded principal axes, resp. [on SciFinder (R)]

Details

Title Proton magnetic shielding tensors in benzene-from the individual molecule to the crystal
Author(s) Heine, Thomas ; Corminboeuf, Clemence ; Grossmann, Gisbert ; Haeberlen, Ulrich
Published in Angewandte Chemie, International Edition
Volume 45
Issue 43
Pages 7292-7295
Date 2006
ISSN 1433-7851
Keywords
Note CAN 146:100281
22-10
Physical Organic Chemistry
Fachbereich Chemie,Technische Universitaet Dresden,Dresden,Germany.
Journal
written in English.
71-43-2 (Benzene) Role: PRP (Properties) (proton magnetic shielding tensors in benzene crystal)
DOI https://doi.org/10.1002/anie.200601557
Laboratories LCMD
Record Appears in Scientific production and competences > SB - School of Basic Sciences > ISIC - Institute of Chemical Sciences and Engineering > LCMD - Laboratory of Computational Molecular Design
Peer-reviewed publications
Work outside EPFL
Journal Articles
Published
Record creation date 2007-10-22

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