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15N and 13C NMR chemical shifts were computed by GIAO‐DFT and GIAO‐MP2 for a series of p‐substituted benzenediazonium mono‐ and dications in order to probe the electronic effects of the substituents on the diazonium moiety. Optimized geometries and N/N vibrational frequencies werealso considered for comparison. The GIAO‐DFT derived15N chemical shifts correlate more closely with the experimental values...
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