Deuteron quadrupole coupling in hydrogen-bonded systems. III. Pyridinium salts

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Abstract
Deuterium quadrupole coupling parameters have been measured for the perchlorate, iodide, bromide, chloride, and nitrate salts of pyridinium ion at 77 K. Coupling constants range from 187.2 kHz (η=0.129) for the ClO−4 salt to 128.9 kHz (η=0.185) for the NO−3 salt, and correlate well with what is known about the crystal structure and hydrogen bonding tendencies for the series. A theoretical discussion of the data is given in terms of approximate Hartree–Fock calculations at the STO‐3G level, in terms of which a major component of the alteration in field gradient arises from changes in the orbital population on N and D.

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