OrbitalLocalization Criterion as a Complementary Tool in the Bonding Analysisby Means of Electron Localization Function: Study of the Sin(BH)5-n2-(n= 0–5) Clusters.

A recently proposed molecular orbitallocalization procedure, based on the electron localization function(ELF) technique, has been used to describe chemical bonding in thecluster series Sin(BH)5-n2-(n= 0–5).The method combines the chemically intuitive information obtainedfrom the traditional ELF analysis with the flexibility and generalityof canonical molecular orbital theory. This procedure attempts tolocalize the molecular orbitals in regions that have the highest probabilityfor finding a pair of electrons, providing a chemical bonding descriptionaccording to the classical Lewis theory. The results confirm thatconservation of the structures upon isoelectronic replacement of aB–H group by a Si atom, allowing evolution from B5H52-to Si52-, is in total agreement with the preservation of the chemical bondingpattern. [ABSTRACT FROM AUTHOR]