Singlet-triplet excitation energies of R~1~R~2~Si=Si silylene derivatives: A G4/W1BD theoretical study

Abstract

Well-to-well (WWE S-T ) and adiabatic (AE S-T ) singlet-triplet excitation energies were calculated at the Gaussian-4 (G4) and W1BD levels of theory for a suite of mono-and disubstituted R 1 R 2 Si=Si silylene derivatives (where R 1 /R 2 =H, CH 3 , NH 2