Bond descriptors based on kinetic energy densities reveal regions of slow electrons - Another look at aromaticity

An analysis of the kinetic energy density within a molecule identifies patterns within its electronic structure that are intuitively linked to familiar concepts of chemical bonding. Proposed are bond descriptors based on local kinetic energies in an extended mapping onto a finite range of values, so called RoSE-indicators. The usefulness and performance of RoSE-indicators is judged in applications on aromaticity. Results are presented for benzene, cyclobutadiene, borazine and the cyclic hydrogen fluoride trimer as examples for agreed-upon aromaticity and antiaromaticity, as well as for questionable aromaticity. All-metal aromaticity is discussed based on results obtained for tetra aluminum dianion. (C) 2013 Elsevier B.V. All rights reserved.