Computational comparison of paratropicity trends in antiaromatic s‐indacene derivatives: Does the functional “make all the difference”?

Abstract

AbstractA recent publication by Wu and co‐workers demonstrated that the workhorse functional B3LYP tends to overemphasize the delocalization in antiaromatic molecules, leading to poor agreement between the calculated proton NMR values and the experimentally obtained numbers. Rather, they showed that the M11 functional affords the best agreement between theory and experiment. We have computationally re‐examined our previously published NICS‐XY scan data using M11‐determined geometries and find that, aside from the placement of s‐indacene, the antiaromaticity trends for both sets of data are essentially identical.