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<p>This is a detailed report on comparative quantum chemical analysis of two structurally related methacrylate monomers: (hydroxyethyl) methacrylate (HEMA) and methyl methacrylate (MMA), using “density functional theory (DFT)” at the B3LYP/LanL2MB level of theory. Full geometrical optimizations were carried out to obtain stable ground-state structures, followed by “natural bond orbital (NBO)” analysis to investigate charge transfer, donor-acceptor interactions, and intramolecular stabilization energies. A “molecular electrostatic potential (MEP)” surface analysis was used to identify electrophilic and nucleophilic regions, while “density of states (DOS)” calculations provided insight into orbital contributions near the Fermi level. The presence of the hydroxyl substituent in HEMA leads to enhanced electron density localization and pronounced hydrogen bonding propensity, as shown by NBO charge distribution and MEP extrema, but MMA exhibits comparatively delocalized π-electron character. Frontier molecular orbital analysis shows HOMO-LUMO energy gaps of 5.634&#xa0;eV for HEMA and 5.298&#xa0;eV for MMA, suggesting higher kinetic stability for HEMA and increased electronic reactivity for MMA. These findings show optoelectronic and reactivity trends governed by functional group substitution. Vibrational (FTIR), nuclear magnetic resonance (<sup>1</sup>H and <sup>13</sup>C NMR), and electronic (UV-Vis) spectra were simulated and showed good consistency with reported experimental data, supporting the validity of the computational protocol. The study shows a strong structure/ electronic property correlation between HEMA and MMA, providing a theoretical basis for understanding their behavior in methacrylate-based polymer systems.</p> Graphical abstract <p></p>

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Density functional theory based structure/property correlation of (hydroxyethyl) methacrylate and methyl methacrylate monomers for biomedical and polymeric systems

  • 期刊论文

  • 发表日期：

    2026年6月26日

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  • Mehmet Hanifi Kebiroğlu,
  • Fermin Ak

摘要

This is a detailed report on comparative quantum chemical analysis of two structurally related methacrylate monomers: (hydroxyethyl) methacrylate (HEMA) and methyl methacrylate (MMA), using “density functional theory (DFT)” at the B3LYP/LanL2MB level of theory. Full geometrical optimizations were carried out to obtain stable ground-state structures, followed by “natural bond orbital (NBO)” analysis to investigate charge transfer, donor-acceptor interactions, and intramolecular stabilization energies. A “molecular electrostatic potential (MEP)” surface analysis was used to identify electrophilic and nucleophilic regions, while “density of states (DOS)” calculations provided insight into orbital contributions near the Fermi level. The presence of the hydroxyl substituent in HEMA leads to enhanced electron density localization and pronounced hydrogen bonding propensity, as shown by NBO charge distribution and MEP extrema, but MMA exhibits comparatively delocalized π-electron character. Frontier molecular orbital analysis shows HOMO-LUMO energy gaps of 5.634 eV for HEMA and 5.298 eV for MMA, suggesting higher kinetic stability for HEMA and increased electronic reactivity for MMA. These findings show optoelectronic and reactivity trends governed by functional group substitution. Vibrational (FTIR), nuclear magnetic resonance (1H and 13C NMR), and electronic (UV-Vis) spectra were simulated and showed good consistency with reported experimental data, supporting the validity of the computational protocol. The study shows a strong structure/ electronic property correlation between HEMA and MMA, providing a theoretical basis for understanding their behavior in methacrylate-based polymer systems.

Graphical abstract