Influence of Systematic Variations of Molecular Geometries of Small Hydrocarbons on ab initio HF/6-31G* and 6-311G* GIAO Calculated 1H and 13C NMR Chemical Shifts
Abstract:GIAO HF calculations with symmetry retaining variations of selected CH or CC distances in a large range but constant retention of other geometric parameters have been performed for 10 molecules using the 6-31G* basis set (set A) and for a larger set of 18 molecules 1 to 18 in the 6-311G* basis set (set B). The graphical representations for calculated 1 H NMR shifts in dependence on CH or CC bond lengths variations are mostly linear or slightly curved and show no extreme values in the range studied. The slopes … Show more
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