Theoretical Investigations on the Interactions of Urea with Hydroxyl and Non-Hydroxyl Hydroxyapatite Surface
DOI:
https://doi.org/10.48048/tis.2023.6558Keywords:
Density functional theory, Electrostatic potential surface, Frontier molecular orbital, Hydroxyapatite, Hydrogenation, Interaction energy, Non-covalent interaction, Topology analysis, UreaAbstract
We performed an investigation on urea interacting with hydroxyapatite (HA). The oxygen atoms on HA are either left alone or added with hydrogen to create hydroxyl to resemble the HA surface. Using B3LYP and 3 different basis sets, it was found that urea was able to interact positively with either hydroxyl or non-hydroxyl surface of HA. The Gaussian 09 and Multiwfn software were employed to conduct the calculations. The most favorable interaction has interaction energy of –1.36 eV, which was obtained with the 2 largest basis sets considered, on the pure hydroxyl surface. From the topology analysis on electron density and the non-covalent interaction analysis, it was found that the main attractions between urea and HA were due to the carbonyl oxygen and hydrogen of urea, and hydrogen, oxygen, and calcium on the HA surface. The bond length of newly bonded atoms ranges from 1.62 to 5.18 Å, whereas the energy gap has range between 0.46 to 1.14 eV. All the analysis performed in this study agreed with the results obtained in the formation of favorable interactions and complement previous experimental results that HA can bond with urea molecule.
HIGHLIGHTS
- First known attempt to compare hydrogen-terminated and non-terminated surface of HA in urea adsorption
- The atoms involved in the adsorption were identified, and electronic structure of the possible combination was analysed and studied using topology and non-covalent interaction analysis
- Urea attached to both surfaces are stable, with negative interaction energy, confirming experiments’ results that urea can be adsorbed to HA
GRAPHICAL ABSTRACT
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