The role of π-type nonbonding orbitals for spin-orbit induced NMR chemical shifts: DFT study of 13C and 19F shifts in the series CF3IFn (n = 0, 2, 4, 6)

Journal of Computational Chemistry

Volumn 20, Issue 12, 1999, Pages 1304-1313

  Kaupp, Martin ^a   Malkina, Olga L ^b   Malkin, Vladimir G ^b  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b INSTITUTE OF CHEMISTRY   (Slovakia)

Author keywords

Density functional theory; NMR chemical shifts; Spin orbit coupling; Trifluoromethyl iodine compounds; type nonbonding electron pairs

Indexed keywords

EID: 0001145041     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199909)20:12<1304::AID-JCC11>3.0.CO;2-6     Document Type: Article

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