A. Jezierska, J. Zygmunt, T. Głowiak
2003
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Journal
Polish Journal of Chemistry
Abstract
Experimental and theoretical investigations were performed for 5-amino-3-methylisoxazole-4-carboxylic acid N-(2,4,6-trimethylpyridinium)amide chlorate(VII) salt, which belongs to the group of isoxazole derivatives, potential antibacterial or antifungal agents. The results related to its synthesis and X-ray diffraction are presented. Quantum-chemical DFT calculations were carried out for the title molecule and its analogues. Atomic charges were calculated according to Bader's Atoms In Molecules Theory in order to find the quantum similarities of the molecules. The Polarizable Continuum Model (SCRF/PCM) with water (e = 78.39) as a solvent was used to determine the environment effects on molecular properties. The solid-state geometry optimization with Geodecker's pseudopotentials and plane-wave basis set was used to compare experimental and calculated geometrical parameters for the title compound.