Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. II. Influence on the geometrical dependence of the FPT-INDO spin-spin coupling constants

In this paper the structural dependence of coupling constants when hydrogen 2p orbitals are introduced into the FPT-INDO basis set is analyzed. In general it is found that trends in these dependences change to a greater extent than they do in the coupling constants themselves when these polarization functions are taken into account. This high sensibility to the enlargement of the basis set, which depends markedly on the particular case considered, suggests that the FPT-INDO structural dependence should be taken with some caution. © 1981.

Duke Scholars

Author Julio Cesar Facelli Biostatistics & Bioinformatics, Division of Translational Bi ...