Synthesis, X-ray Crystallography and Computer-Aided Design of 5-Amino-3-methylisoxazole-4-carboxylic Acid N-(2,4,6-Trimethylpyridinium)amide Chlorate(VII) Salt and Its Analogues

• Autorzy: Jezierska A. , Zygmunt J. , Głowiak T. , Koll A. , Ryng S.
• Języki publikacji: EN

Abstrakty

EN

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 (_ = 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.

Słowa kluczowe

EN

synthesis; SCRF/PCM model; AIM

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2003
• Tom: Vol. 77 / nr 11
• Strony: 1461--1471
• Opis fizyczny: Bibliogr. 29 poz., rys.

Twórcy

autor

Jezierska A.

• University of Wrocław, Faculty of Chemistry, 14 F. Joliot-Curie, 50-383 Wrocław, Poland

autor

Zygmunt J.

• Wroclaw Medical University, Faculty of Pharmacy, Department of Organic Chemistry, 9 Grodzka, 50-137 Wrocław, Poland

autor

Głowiak T.

• University of Wrocław, Faculty of Chemistry, 14 F. Joliot-Curie, 50-383 Wrocław, Poland

autor

Koll A.

• University of Wrocław, Faculty of Chemistry, 14 F. Joliot-Curie, 50-383 Wrocław, Poland

autor

Ryng S.

• Wroclaw Medical University, Faculty of Pharmacy, Department of Organic Chemistry, 9 Grodzka, 50-137 Wrocław, Poland

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