Figure 15.

Visualization of the frontier molecular orbitals for the specified molecule, calculated using the DFT methodology with the wB97XD functional and the 6-311G(d,p) basis set under gas-phase conditions. Red color indicates positive electron density, while green color signifies negative electron density. This display encompasses the highest occupied molecular orbital (HOMO) and its lower-energy counterparts H–1, H–2, H–3, H–4, H–5, and H–6, as well as the lowest unoccupied molecular orbital (LUMO) and its higher-energy counterparts L+1, L+2, and L+3. These visual representations also highlight the major and minor contributions of atomic orbitals, facilitating a better understanding of possible electronic transitions and interactions within the molecule.