Abstract
Ab initio SCF-MO calculations of 14N quadrupole coupling constants are reported for HCN, HNC, CH 3CN, CH 3NC, NH 3, NH 2NH 2, FCN, N 2O, (CN) 2, BrCN, pyridine and pyrazine. There is excellent correlation between calculation and experiment yielding Q = 1.503 ± 0.159 × 10 −26 cm 2 for the 14N nuclear quadrupole moment. Dunning sp basis sets are more than adequate for such calculations, STO/4G basis sets yielding almost identical results for pyridine and pyrazine. Unsuccessful attempts were made to correlate coupling constants with electronic population analysis indices.
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