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Organic Compounds

Organic Compounds

All living things are formed mostly of carbon compounds called organic compounds. The category of organic compounds includes both natural and synthetic compounds that contain carbon. Although a single, precise definition has yet to be identified by the chemistry community, most agree that a defining trait of organic molecules is the presence of carbon as the principal element, bonded to hydrogen and other carbon atoms. However, some carbon-containing compounds such as carbonates, cyanides, and...

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Updated: May 15, 2025

Identifying Per- and Polyfluorinated Chemical Species with a Combined Targeted and Non-Targeted-Screening High-Resolution Mass Spectrometry Workflow

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Perfluoropropionic Acid (CF₃CF₂C(O)OH): Three Conformations and Dimer Formation.

Carlos O Della Védova¹, Rosana M Romano¹, Hans-Georg Stammler²

¹Centro de Química Inorgánica "Dr. Pedro J. Aymonino", CEQUINOR (Universidad Nacional de La Plata, UNLP, Centro Científico y Tecnológico, Consejo Nacional de Investigaciones Científicas y Técnicas, CCT-CONICET La Plata, Associated with Comisión de Investigaciones Científicas de la Provincia de Buenos Aires, CIC-PBA), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Boulevard 120 N° 1465, La Plata CP 1900, Argentina.

Molecules (Basel, Switzerland)

|May 14, 2025

Summary

This summary is machine-generated.

Perfluoropropionic acid exhibits unique structural properties, including multiple monomeric conformations and a dimeric structure. These characteristics were revealed through experimental and computational investigations.

Keywords:

computational calculations conformers cryogenic Ar matrix study dimer low-temperature crystal structure monomers perfluoropropionic acid

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Area of Science:

Chemistry
Materials Science

Background:

Perfluoropropionic acid (PFPA) is a fluorinated carboxylic acid.
Fluorine incorporation significantly alters molecular structure and properties.

Purpose of the Study:

To investigate the complex structural properties of perfluoropropionic acid.
To elucidate the monomeric conformations and dimeric structure of PFPA.

Main Methods:

Fourier-transform infrared (FTIR) spectroscopy in an Ar-cryogenic matrix.
Single-crystal X-ray diffraction at low temperatures.
Computational modeling.

Main Results:

Identification of three distinct monomeric conformations for PFPA.
Determination of the dimeric structure of PFPA.
Experimental validation of computational predictions.

Conclusions:

PFPA possesses intricate structural features due to fluorine substitution.
Combined experimental and computational approaches are effective for characterizing such molecules.