alexa Abstract | Screening Constitutional Isomers of C3H2O2 for Thermodynamic Properties Obtained from Systematic Electron Structure Calculations

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Propiolic acid is widely employed in the synthesis and preparation of many reagents, like bis-alkynes, which has revealed cytotoxicity against B16 melanoma cancer cells. In addition, propiolic acid has antifungal and antimicrobial properties. These properties have inspired us to explore the thermodynamic properties of the isomers of propiolic acid, C3H2O2, using electron structure calculations. In all 35 isomers were studied. The thermodynamic data can be useful in the pharmaceutical and medicinal industries.

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Author(s): Ramkissoon C Szorad JJ Ragyanszki A Gerlei KZ Fiser B Szori M Csizmadia IG Knak Jensen SJ Viskolcz B


Isomers, cytotoxicity, molecular design, atomization scheme, Electron Structure

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