Journal
STRUCTURAL CHEMISTRY
Volume 20, Issue 5, Pages 919-923Publisher
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11224-009-9492-2
Keywords
beta-Diketiminate; Boron; Bonding; pi-Electron localization/delocalization; QTAIM; MP2
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Bonding analysis in beta-diketiminate boron and related systems has been performed. For the optimized geometries (MP2/aug-cc-pVTZ), the post-SCF electron density function has been produced and its topological parameters have been analyzed according to Atoms in Molecules Quantum Theory approach. The B-N bond has characteristics similar to those found for TM-ligand bonding. The symmetric character of the B-N interaction found for the beta-diketiminate boron results from the fully pi-electron delocalized character of the beta-diketiminate moiety. If the pi-electron system in NCCCN sequence of bonds is localized, the asymmetric B-N bonding is enforced.
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