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<p>The density-fitting local second-order Møller–Plesset theory predicts that the two possible isomeric structures of CH<sub>2</sub>O@C<sub>60</sub>, having the C = O bond oriented toward either the center of a pentagon-hexagon (5–6 isomer) or a hexagon-hexagon (6–6 isomer) bond of C<sub>60</sub>, are isoenergetic&#xa0;—&#xa0;with interaction energies of −13.05 and −11.87&#xa0;kcal/mol (without and with a zero-point energy correction, respectively). The CH<sub>2</sub>O molecule is Z-displaced from the cage center and exhibits lengthening of the C = O bond and shortening of the C-H bond upon encapsulation. The calculated dipole moments of CH<sub>2</sub>O@C<sub>60</sub> are 0.54&#xa0;–&#xa0;0.55 D that constitutes 24% of the respective dipole moment of a free CH<sub>2</sub>O molecule due to screening. The calculated IR spectra of CH<sub>2</sub>O@C<sub>60</sub> predict <i>red</i> shifts of almost all CH<sub>2</sub>O fundamentals except for the C-H stretching. The stabilizing role of dispersion in CH<sub>2</sub>O@C<sub>60</sub> is confirmed at the domain-based local pair natural orbital CCSD(T), DLPNO-CCSD(T), level of theory through the subsequent local energy decomposition analysis.</p>

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The CH2O@C60 complex: structural, energetic, and vibrational properties from the electron-correlation DF-LMP2 method

  • 期刊论文

  • 发表日期：

    2025年8月8日

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  • Grygoriy A. Dolgonos

摘要

The density-fitting local second-order Møller–Plesset theory predicts that the two possible isomeric structures of CH2O@C60, having the C = O bond oriented toward either the center of a pentagon-hexagon (5–6 isomer) or a hexagon-hexagon (6–6 isomer) bond of C60, are isoenergetic — with interaction energies of −13.05 and −11.87 kcal/mol (without and with a zero-point energy correction, respectively). The CH2O molecule is Z-displaced from the cage center and exhibits lengthening of the C = O bond and shortening of the C-H bond upon encapsulation. The calculated dipole moments of CH2O@C60 are 0.54 – 0.55 D that constitutes 24% of the respective dipole moment of a free CH2O molecule due to screening. The calculated IR spectra of CH2O@C60 predict red shifts of almost all CH2O fundamentals except for the C-H stretching. The stabilizing role of dispersion in CH2O@C60 is confirmed at the domain-based local pair natural orbital CCSD(T), DLPNO-CCSD(T), level of theory through the subsequent local energy decomposition analysis.