Konstantinos P. Zois (@costaszois.bsky.social)

- Can we always trust/use the infamous HOMO-LUMO gap? - What is the best method to gauge the electronics of NHCs? This and other questions I tried to address just before I finished my MSc and now it’s published in ChemPhysChem!

loading . . .

N‐Heterocyclic Carbenes: A Benchmark Study on their Singlet–Triplet Energy Gap as a Critical Molecular Descriptor The adiabatic singlet–triplet gap is proposed as a critical and sensitive descriptor for understanding the nature and diversity of N-heterocyclic carbenes. This approach facilitates the rationalizati.... https://doi.org/10.1002/cphc.202500012