The highlighted atoms have sp2 - sp3 hybridization. The highlighted atoms are carbon and nitrogen as shown.
The structure of Xanthine is shown in the image attached to this answer. The indicated atoms are Carbon and nitrogen as shown. Let us remember that hybridization has to do with the mixing of atomic orbitals to form appropriate hybrid orbitals that are suitable for overlap with orbitals of other atoms.
The highlighted carbon atom is sp2 hybridized because it has a carbon nitrogen double bond while the highlighted nitrogen atom is sp3 hybridized. Therefore, the highlighted atoms have sp2 - sp3 hybridization.
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A second-order extension of the Kohn-Sham total energy in density-functional theory (DFT) with respect to charge density fluctuations serves as the foundation for the density functional based tight binding (DFTB) approach.
What is DFTB method?
- The density functional based tight binding (DFTB) electronic structure method was used to study the clusters of bare TiO2 and TiO2 with linked organic ligands modeling polyorganic composites used as photocatalytic materials.
- The results were compared to those obtained from B3LYP/6-31G(d,p) calculations, semiempirical methods PM6 and PM7, and available experimental data.
- It was discovered that the highly scalable DFTB approach produces outcomes that are nearly on the level of theory B3LYP/6-31G(d,p).
- The trans3d set more accurately reproduces the energies of the composite material production in polycondensation processes, but the corrected version of the tiorg DFTB parameter set (tiorg-smooth) performs better for structural parameter estimations.
- The tiorg-smooth and trans3d settings perform better than the matsci set in some way. Studies of adsorption complexes of bare TiO2 clusters can be conducted using the tiorg-smooth and matsci sets.
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There are 16electrons in 02
Answer: 20*38
Wave speed = 760m/s