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Kaupp, Martin, Malkina, Olga L., Malkin, Vladimir G. (1999) The role of ?-type nonbonding orbitals for spin-orbit induced NMR chemical shifts: DFT study of13C and19F shifts in the series CF3IFn (n=0, 2, 4, 6). Journal of Computational Chemistry, 20 (12). 1304-1313 doi:10.1002/(sici)1096-987x(199909)20:12<1304::aid-jcc11>3.0.co;2-6

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Reference TypeJournal (article/letter/editorial)
TitleThe role of ?-type nonbonding orbitals for spin-orbit induced NMR chemical shifts: DFT study of13C and19F shifts in the series CF3IFn (n=0, 2, 4, 6)
JournalJournal of Computational Chemistry
AuthorsKaupp, MartinAuthor
Malkina, Olga L.Author
Malkin, Vladimir G.Author
Year1999 (September)Volume20
Issue12
PublisherWiley
DOIdoi:10.1002/(sici)1096-987x(199909)20:12<1304::aid-jcc11>3.0.co;2-6Search in ResearchGate
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Mindat Ref. ID3147165Long-form Identifiermindat:1:5:3147165:9
GUID0
Full ReferenceKaupp, Martin, Malkina, Olga L., Malkin, Vladimir G. (1999) The role of ?-type nonbonding orbitals for spin-orbit induced NMR chemical shifts: DFT study of13C and19F shifts in the series CF3IFn (n=0, 2, 4, 6). Journal of Computational Chemistry, 20 (12). 1304-1313 doi:10.1002/(sici)1096-987x(199909)20:12<1304::aid-jcc11>3.0.co;2-6
Plain TextKaupp, Martin, Malkina, Olga L., Malkin, Vladimir G. (1999) The role of ?-type nonbonding orbitals for spin-orbit induced NMR chemical shifts: DFT study of13C and19F shifts in the series CF3IFn (n=0, 2, 4, 6). Journal of Computational Chemistry, 20 (12). 1304-1313 doi:10.1002/(sici)1096-987x(199909)20:123.0.co;2-6
In(1999, September) Journal of Computational Chemistry Vol. 20 (12) Wiley

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B�hl, Michael, Kaupp, Martin, Malkina, Olga L., Malkin, Vladimir G. (1999) The DFT route to NMR chemical shifts. Journal of Computational Chemistry, 20 (1). 91-105 doi:10.1002/(sici)1096-987x(19990115)20:1<91::aid-jcc10>3.0.co;2-c
Kaupp, Martin, Malkin, Vladimir G. (1999) Foreword. Journal of Computational Chemistry, 20 (12). doi:10.1002/(sici)1096-987x(199909)20:123.0.co;2-b
Patchkovskii, S., Thiel, W. (1999) NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O. Journal of Computational Chemistry, 20 (12). 1220-1245 doi:10.1002/(sici)1096-987x(199909)20:12<1220::aid-jcc3>3.0.co;2-#
Kaupp, Martin, Malkina, Olga L., Malkin, Vladimir G., Pyykkö, Pekka (1998) How Do Spin-Orbit-Induced Heavy-Atom Effects on NMR Chemical Shifts Function? Validation of a Simple Analogy to Spin-Spin Coupling by Density Functional Theory (DFT) Calculations on Some Iodo Compounds. Chemistry - A European Journal, 4 (1). 118-126 doi:10.1002/(sici)1521-3765(199801)4:1<118::aid-chem118>3.0.co;2-6
Vaara, Juha, Ruud, Kenneth, Vahtras, Olav (1999) Correlated response calculations of the spin-orbit interaction contribution to nuclear spin-spin couplings. Journal of Computational Chemistry, 20 (12). 1314-1327 doi:10.1002/(sici)1096-987x(199909)20:12<1314::aid-jcc12>3.0.co;2-0
B�hl, Michael (1999) Theoretical study of a vanadate peptide complex. Journal of Computational Chemistry, 20 (12). 1254-1261 doi:10.1002/(sici)1096-987x(199909)20:12<1254::aid-jcc5>3.0.co;2-f
Kutzelnigg, Werner (1999) Relativistic corrections to magnetic properties. Journal of Computational Chemistry, 20 (12). 1199-1219 doi:10.1002/(sici)1096-987x(199909)20:12<1199::aid-jcc2>3.0.co;2-8
Kaupp, Martin, Malkin, Vladimir G., Malkina, Olga L., Salahub, Dennis R. (1995) Scalar Relativistic Effects on 17O NMR Chemical Shifts in Transition-Metal Oxo Complexes. An ab Initio ECP/DFT Study. Journal Of The American Chemical Society, 117 (6) 1851-1852 doi:10.1021/ja00111a032
Mikkelsen, Kurt V., Ruud, Kenneth, Helgaker, Trygve (1999) Solvent effects on the NMR parameters of H2S and HCN. Journal of Computational Chemistry, 20 (12). 1281-1291 doi:10.1002/(sici)1096-987x(199909)20:12<1281::aid-jcc8>3.0.co;2-c
Wiberg, Kenneth B. (1999) Comparison of density functional theory models' ability to reproduce experimental13C-NMR shielding values. Journal of Computational Chemistry, 20 (12). 1299-1303 doi:10.1002/(sici)1096-987x(199909)20:12<1299::aid-jcc10>3.0.co;2-f
Karna, Shashi P. (1999) Ab initio coupled Hartree-Fock study of the Bloembergen effect on paramagnetic systems: SiH3 radical. Journal of Computational Chemistry, 20 (12). 1274-1280 doi:10.1002/(sici)1096-987x(199909)20:12<1274::aid-jcc7>3.0.co;2-7
 
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