A simple and efficient protocol for screening boron-dipyrromethene dyes using TD-DFT and an examination of the aryl-meso position

The TDDFT Excitation Energies of the BODIPYs; The DFT and TDDFT Challenge Continues

“…However, on some rare occasions, the comparison between computations and experiments appeared much better [ 28 , 29 ]. In front of this curious phenomenon, multiple theoretical investigations were undertaken [ 30 , 31 , 32 , 33 , 34 , 35 , 36 ], and emphasis on the computational method, types of the basis sets, the importance of the solvent field, the use of excited state molecular dynamics, and even empirical corrections, were made [ 37 , 38 , 39 , 40 , 41 , 42 , 43 , 44 , 45 , 46 ]. Ab initio calculations were also reported with good results, but the computational time is also an unneglectable parameter to consider [ 47 , 48 ].…”

“…From all these previous investigations, the main conclusion is that the methodology that requires the least resources in material science and biomedical research is the application of an empirical correction: “ fudge ” [ 18 , 38 , 49 ]. Fudge methods generally consist in applying an empirical correction to calculated data to make them fit with experimental results.…”

Bichromophoric Properties of Ruthenium(II) Polypyridyl Complexes Bridged by Boron Dipyrromethenes: Synthesis, Electrochemical, Spectroscopic, Computational Evaluation, and Plasmid DNA Photoreactions

“…The DFT calculations reveal an unusual geometry for IV , with the core of the BDP system showing substantial deviation from planarity by approximately 36°. The warping of IV , unusual for BDP molecules, offers insight into the relative instability of the molecule and is depicted in Figure .…”

“…The DFT calculations performed on IV (Figure ) predict the HOMO to be predominately centered on the BDP core's π system, while the LUMO of IV is predicted to be a π* orbital that occupies the BDP core with the characteristic orbital placement on the meso carbon , . Interestingly, this system is distinct in two ways: 1) the entire π system is not involved in the HOMO and LUMO orbitals on account of the warping, and 2) the frontier molecular orbitals of IV do not involve contributions from the metal center as they do in some ferrocene and cobalt‐based systems …”

“…Computational Methods: Geometry optimizations were performed using Gaussian 16 by employing density functional theory with the Becke3–Lee–Yang–Parr hybrid functional B3LYP functional and the Pople valence double‐ζ 6‐31G* basis set with a polarizable continuum model (PCM) to model bulk solvent effects. Use of B3LYP as a functional and 6‐31G* as a basis set has been reported recently for calculating the geometry of BODIPY compound , .…”