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Inne
An experimental and theoretical structural study of 5-amino-3-methylisoxazolo-4-carboxylic acid p-chlorophenylamide.
Autorzy
Rok wydania
2003
Czasopismo
Numer woluminu
9
Strony
159-163
DOI
10.1007/s00894-003-0125-1
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Experimental and theoretical structural studies of 5-amino-3-methylisoxazolo-4-carboxylic acid p-chlorophenylamide were performed. This compound belongs to a new class of isoxazole derivatives exhibiting promising immunological activity. The crystallographic structure was measured and compared with theoretical calculations for the investigated compound. The theoretical analyses were performed using Kohn-Sham density functional theory (DFT) with the B3LYP hybrid exchange-correlation energy functional and 6-311+G(d,p) basis set. The solvent effect was included using the SCRF/PCM method with water (e=78) as a solvent. Topological analysis was performed in terms of Bader's theory of atoms in molecules, yielding molecular parameters for quantum molecular similarity investigations.
Słowa kluczowe
DFT-AIM, Immunological activity, Isoxazole derivatives, Molecular descriptors, SCRF/PCM
Adres publiczny
http://dx.doi.org/10.1007/s00894-003-0125-1
Strona internetowa wydawcy
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