We are proud to share the latest scientific article authored by Grygoriy A. Dolgonos: “The CH₂O@C₆₀ complex: structural, energetic, and vibrational properties from the electron-correlation DF-LMP2 method.” (Struct Chem (2025). DOI: 10.1007/s11224-025-02578-4).
The study is devoted to the behavior of formaldehyde when encapsulated within the fullerene cage, C₆₀. Using the advanced density-fitting local MP2 theory, the research has revealed the fact that two isomeric structures of CH₂O@C₆₀ are nearly isoenergetic, with notable effects on bond lengths, dipole moment, and IR spectra. Importantly, the stabilizing role of dispersion interactions has been confirmed through high-level CCSD(T) calculations.
Discover the whole collection of our scientific contributions in the Publications section, and stay tuned to remarkable breakthroughs from the Life Chemicals team.
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