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Atomic magnetizability tensors of benzene and fluoro‐ and chlorobenzenes
Author(s) -
Åstrand PerOlof,
Mikkelsen Kurt V.
Publication year - 1998
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/(sici)1097-458x(199802)36:2<92::aid-omr223>3.0.co;2-m
Subject(s) - chemistry , chlorobenzene , benzene , computational chemistry , molecule , anisotropy , tensor (intrinsic definition) , organic chemistry , quantum mechanics , geometry , physics , mathematics , catalysis
Calculation of the contribution to the chemical shift of molecules in solution arising from the magnetizability anisotropy of the neighbouring molecules requires a distributed representation of the molecular magnetizability tensor. A partition scheme of the molecular magnetizability into atomic magnetizability tensors is discussed and atomic magnetizabilities of benzene and fluoro‐ and chlorobenzenes are calculated. © 1998 John Wiley & Sons, Ltd.