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Vibrational analysis of 1-methyl-pyridinium-2-aldoxime and 1-methyl-pyridinium-4-aldoxime cations

Pyrimidinium aldoximes are administered in cases of acute organophosphate poisoning. Since questions regarding their morphology and active conformation in the solid state are still open, an effort was made to establish correspondence between their structure and vibrational spectra. Normal coordinate analysis including the potential energy distribution for all modes was performed for 1-methyl-pyridinium-2-aldoxime (PAM2AN) and 1-methyl-pyridinium-4-aldoxime (PAM4AN) cations (charge = +e, spin = 0). Positions of infrared and Raman bands of corresponding chloride salts agree rather well with predicted values, except for modes taking part in hydrogen bonding to anions. The strength of hydrogen bonding is estimated to be of medium strength in both salts, the bonding in PAM2AN being stronger.

1-methyl-pyridinium-2-aldoxime chloride ; 1-methyl-pyridinium-4-aldoxime chloride ; normal coordinate analysis ; infrared ; Raman ; antidote

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