Computational investigation of the first most (𝝅; 𝝅∗)𝟏; (𝒏; 𝝅∗)𝟏;(𝝅; 𝝈∗)𝟏 and (𝒏; 𝝈∗)𝟏 electronic states of all possible positional isomers of iodinated BODIPY
Year: 2026
Type: preprint
Abstract: Photochemistry of all possible positional isomers of iodinated -BODIPY has been explored employing state of the art two-component relativistic sf-X2C-S-TD-DFT-SOC method. Vertical excitation energies; oscillator strength and spin–orbit couplings of first most promising electronic states have been computed. Effect of number of iodine atoms attached to BODIPY moiety and their topology on magnitude of vertical excitation energies have been explained in detail. Slater–Condon rules and El–Sayed rules which are special case of former have been effectively employed to explain magnitude of spin–orbit couplings between states of different multiplicities. Coupled states exhibiting anomalies from conventional El–Sayed rules have been explained with the help of orbitals involved in respective states. Effect of non-planarity of BODIPY ring on magnitude of spin–orbit couplings between states of different multiplicities have also been discussed. Most effective positions on BODIPY moiety that can turn in to effective photosensitizer by attaching iodine atoms on them has been explored and explained.
Source: ChemRxiv
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
Awards: G1935710221, G8140083606
OpenAlex ID: W7212232061