Abstract
AbstractIn this paper, INDO perturbation theory has been extended to calculate the NMR chemical shifts of transition metal compounds. The nitrogen and oxygen INDO parameters have been refined by using a set of nitrogen and oxygen containing compounds to minimize the differences between calculated and experimental 13C, 15N, and 17O shielding constants. These refined parameters, together with optimally selected iron INDO parameters, were used to evaluate the 13C chemical shifts of three iron complexes (C5H5)Fe(CO)2CN, (C5H4CHO)2Fe2, and (C5H4CH2OH)2Fe. The calculated 13C, 15N and 17O shielding constants were fairly in agreement with experimental results. In addition, a good linear relationship between the calculated [diamagnetic shielding constants σd(M) of 13C, 15N and 17O nuclei and the net charge ρ (M) of these atoms was noticed.
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