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

Mohaček Grošev, Vlasta; Foretić, Blaženka; Gamulin, Ozren (2011) Vibrational analysis of 1-methyl-pyridinium-2-aldoxime- and 1-methyl-pyridinium-4-aldoxime chloride. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 78 (5). pp. 1376-1379. ISSN 1386-1425

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Abstract

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.

Item Type:	Article
Additional Information:	NOTICE: this is the author’s version of a work that was accepted for publication in Spectrochimica acta. Part A: Molecular spectroscopy. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Spectrochimica acta. Part A: Molecular spectroscopy, 78, 5, May 2011. DOI: 10.1016/j.saa.2011.01.012
Uncontrolled Keywords:	1-Methyl-pyridinium-2-aldoxime chloride; 1-Methyl-pyridinium-4-aldoxime chloride; Normal coordinate analysis; Infrared; Raman; infrared-spectra; chloride; reactivation; pralidoxime; model
Subjects:	NATURAL SCIENCES > Physics NATURAL SCIENCES > Chemistry
Divisions:	Division of Materials Physics
Projects:	Project title Project leader Project code Project type Fizika i primjena nanostruktura i volumne tvari [135746] Mile Ivanda 098-0982904-2898 MZOS Kompleksi željeza i biološki aktivnih liganada [188152] Blaženka Foretić 108-1193079-3070 MZOS Mehanizmi narušavanja strukture lipoproteina djelovanjem vanjskih čimbenika [23525] Dubravka Krilov 108-1080134-3105 MZOS
Depositing User:	Vlasta Mohaček Grošev
Date Deposited:	08 Jan 2014 11:12
URI:	http://fulir.irb.hr/id/eprint/1238
DOI:	10.1016/j.saa.2011.01.012

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