Singlet-triplet gap in alpha-n-dehydrotoluene and related biradicals: an ab initio configuration interaction study

A study was conducted on the synthesis and characterization of organic biradicals as magnetic molecular materials. Ab initio difference dedicated configuration interaction (DDCI2) calculations were used to determine the singlet-triplet gaps of alpha-n-dehydrotoluene and alpha-3-didehydro-5-methyl-6-hydroxybenzene biradicals. Results provide new evidence of the good behavior of the DDCI2 method on biradical systems.