This award in the Inorganic, Bioinorganic and Organometallic Chemistry program supports Prof. Alexander I. Boldyrev at Utah State University to develop a new theoretical tool for interpreting a general electronic wave function for polyatomic systems. Homoatomic and heteroatomic clusters are among systems for which the classical Lewis description fails, because they do not possess enough electrons to form localized 2-center, 2-electron bonds. This research is to develop a new tool for representation of a general wave function in terms of island aromatic fragments (IAF), which would include elements as lone pairs, 2c-2e bonds, and nc-2e bonds. The latter can be viewed as cluster units with a pair of electrons delocalized over more than two atoms, or, in other words, island aromatic fragments. Metal, metalloid and nonmetal clusters will be the main focus of this research. The goal is to develop a working IAF tool for clusters, test it on a large number of systems and produce a simple working chemical bonding model for clusters. This approach aims toward developing a unified chemical bonding theory in inorganic chemistry and in designing new materials including nanomaterials with special properties, as well as in understanding how chemical reactions occur in terms of cleavage and formation of chemical bonds.
There are currently no theoretical tools capable of dissecting a general completely delocalized wave function into areas of partial delocalization over molecular fragments of three or more atoms. This research will develop a theoretical and computational approach to perform such calculations and predict stabilities of main group clusters.
