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The DFT route to NMR chemical shifts
Author(s) -
Bühl Michael,
Kaupp Martin,
Malkina Olga L.,
Malkin Vladimir G.
Publication year - 1999
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19990115)20:1<91::aid-jcc10>3.0.co;2-c
Subject(s) - density functional theory , chemical shift , chemistry , van der waals force , molecule , computational chemistry , endohedral fullerene , chemical physics , organic chemistry
Abstract An overview is given of the recent development and use of density functional methods in nuclear magnetic resonance (NMR) chemical‐shift calculations. The available density functional theory (DFT) methods are discussed, and examples for their validation and application are given. Relativistic effects are also considered, with an emphasis on spin–orbit coupling. The systems discussed range from transition‐metal complexes and clusters via biological systems and fullerenes to weakly bound van der Waals molecules. DFT results not published previously comprise spin–orbit effects on 31 P chemical shifts in phosphorus halides, the orientation of the 31 P‐shift tensor in Ru 4 (PPh)(CO) 13 , δ( 95 Mo) data, 13 C and endohedral chemical shifts for fullerenes and for C 60 H 36 , as well as the shielding surface of the Ne 2 molecule. © 1999 John Wiley & Sons, Inc. J Comput Chem 20: 91–105, 1999