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<p>A successful coupling of Fumaric acid (FA) and 2-phenethylamine (PEA) has led to the synthesis of a new crystalline organic compound which is entitled Bis(2-Phenylethylammonium) Fumarate symbolized by PEAF, for which this paper is focused.As a solid, the new salt emerges a variety of non-covalent interactions, including N–H…O, C–H…O and C–H…π, which support the crystal strength.The investigation of these non-covalent interactions that led to the synthesis of PEAF has been presented in this manuscript through a combination of empirical and theoretical tools.As an empirical analysis, single-crystal X-ray diffraction was used to determine the crystal structure and the packaging of this new solid. On the other hand, DFT calculations were used for modeling this supramolecular interaction by applying a quantum-chemical calculation.</p>

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Combination of experimental and theoretical evaluation of collaboration effects on Bis(2-Phenylethylammonium) Fumarate

  • 期刊论文

  • 发表日期：

    2025年6月26日

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  • Mahdi Jemai,
  • Noureddine Issaoui,
  • Rafel Prohens,
  • Miquel Barceló‑Oliver,
  • Houda Marouani,
  • Omar M. Al-Dossary

摘要

A successful coupling of Fumaric acid (FA) and 2-phenethylamine (PEA) has led to the synthesis of a new crystalline organic compound which is entitled Bis(2-Phenylethylammonium) Fumarate symbolized by PEAF, for which this paper is focused.As a solid, the new salt emerges a variety of non-covalent interactions, including N–H…O, C–H…O and C–H…π, which support the crystal strength.The investigation of these non-covalent interactions that led to the synthesis of PEAF has been presented in this manuscript through a combination of empirical and theoretical tools.As an empirical analysis, single-crystal X-ray diffraction was used to determine the crystal structure and the packaging of this new solid. On the other hand, DFT calculations were used for modeling this supramolecular interaction by applying a quantum-chemical calculation.