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Abstract <p>The crystal structure of 3,4-difluorobenzyloxyme and 2,4,6-trimethylbenzyloxyme is studied by X-ray diffraction. It is established that 3,4-difluorobenzyloxyme molecules form chains due to O–H⋯N hydrogen bonds, which also form dimers in the crystal packing of 2,4,6-trimethylbenzyloxyme. The crystal lattice energies are calculated by the method of pairwise interactions (DLPNO-CCSD(T)/cc-pVTZ, B3LYP-D4/6-31G(<i>d</i>,<i>p</i>) and PWPB95/def2-TZVP) and the electron density topological analysis (Espinosa–Molins–Lecomte correlation, EML). The nature and energy of intermolecular interactions are analyzed by these methods, and it is shown that the EML correlation significantly overestimates the contribution of O–H⋯N hydrogen bonds and fluorine-mediated interactions to the total energy of the molecule′s interactions and underestimates the contribution of weak C–H⋯O(N) hydrogen bonds and H⋯H interactions.</p>

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Structure and Energy of the Crystal Lattice of Two Benzyloxyme Derivatives

  • 期刊论文

  • 发表日期：

    2025年11月1日

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  • A. R. Romanenko,
  • A. A. Korlyukov

摘要

Abstract

The crystal structure of 3,4-difluorobenzyloxyme and 2,4,6-trimethylbenzyloxyme is studied by X-ray diffraction. It is established that 3,4-difluorobenzyloxyme molecules form chains due to O–H⋯N hydrogen bonds, which also form dimers in the crystal packing of 2,4,6-trimethylbenzyloxyme. The crystal lattice energies are calculated by the method of pairwise interactions (DLPNO-CCSD(T)/cc-pVTZ, B3LYP-D4/6-31G(d,p) and PWPB95/def2-TZVP) and the electron density topological analysis (Espinosa–Molins–Lecomte correlation, EML). The nature and energy of intermolecular interactions are analyzed by these methods, and it is shown that the EML correlation significantly overestimates the contribution of O–H⋯N hydrogen bonds and fluorine-mediated interactions to the total energy of the molecule′s interactions and underestimates the contribution of weak C–H⋯O(N) hydrogen bonds and H⋯H interactions.