The DFT route to NMR chemical shifts

✍ Scribed by B�hl, Michael; Kaupp, Martin; Malkina, Olga L.; Malkin, Vladimir G.

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 300 KB
• Volume: 20
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(19990115)20:1<91::aid-jcc10>3.0.co;2-c

✦ Synopsis

An overview is given of the recent development and use of Ž . density functional methods in nuclear magnetic resonance NMR chemical-shift Ž . 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 Ž .Ž . Ž 95 . 13 Ru PPh CO , ␦ Mo data, C and endohedral chemical shifts for fullerenes 4 1 3 and for C H , as well as the shielding surface of the Ne molecule. ᮊ