Investigation molecular and radical structures of three-carboxyfuran by DFT and EPR on gas-phase

Abstract

Three-carboxyfuran (C5H4O3) is a member of organic compounds. The structure, radical properties, and Electron paramagnetic resonance (EPR) parameters of this organic compound were studied using computational methods. Conformational analysis, which examines the potential energy surface of the molecule in order to determine the stable structure of the molecule, was performed with the Spartan program. Then the conformations obtained as a result of this calculation were optimized by using B3LYP functional of DFT with using 6-311++G(d,p) basis sets. Thanks to geometry optimization calculations, conformations energies were obtained. And stable conformer was detected. And then radicals were modeled by using the conformer that has the lowest energy. Finally, calculated values are compared with experimental data.

Keywords

• Three-carboxyfuran
• Molecular Modelling
• DFT
• Conformational Analysis
• Radical models

Kaynakça

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