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Vibrational study of 1-methylpyridinium aldoxime chloride based on Raman and FT-IR spectra and b3lyp/6-31++G(d, p) calculation of 1-methylpyridinium aldoxime cation normal modes

We have recorded FT-IR and Raman spectra of the 1-methylpyridinium-4-aldoxime chloride and iodide in different conformations of aldoxime group, E and Z. All calculations were performed using the Gaussian 03 suite of programs. In calculation, the geometry of 1-methylpyridinium-4-aldoxime cation was optimized using B3LYP, 6-31++G(d, p) method. The aim of the study is to assign selected bands and attempt to correlate the structural features of the title compound with observed spectral changes. Pyridinium aldoximes are known as antidotes given to patients in the cases of acute poisoning by organophosphorus compounds such as pesticides and chemical warfare nerve agents, which cause long-term inactivation of acetylcholinesterase. The enzyme can be reactivated by nucleophiles that accept a serine-bound phosphate, such as cation of pyridinium aldoxime. The agents comprising quaternary nitrogen that promotes binding in the catalytic site were an early triumph of rational pharmacology based on deductions from classic structure-reactivity relations.

methyl pyrimidinium aldoxime chloride; methyl pyrimidinium aldoxime iodide; Raman; infrared; b3lyp functional; normal modes

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