NMR chemical shift bond length derivatives of the first- and second-row hydrides
1986; Elsevier BV; Volume: 110; Issue: 2-3 Linguagem: Inglês
10.1016/0301-0104(86)87096-3
ISSN1873-4421
Autores Tópico(s)Molecular spectroscopy and chirality
ResumoCalculations of NMR chemical shifts and shift derivatives upon bond extension have been carried out for the first- and second-row hydrides in the GIAO SCF using heavy atom triplet-split-valence bases. Small and positive shift derivatives obtain for species where they heavy atom is in the left-hand portion of the periodic row while large and negative shift derivatives are found in the right-hand portion. Ditchfield's polarization enhancement arguments provide a qualitative description of the behavior of the shift derivatives for these species as a function of nuclear charge.
Referência(s)