Examining the unconventional bonding in borohydrides via valency interaction formulas

CHED 982

Bess Vlaisavljevich, vlai0001@morris.umn.edu and Joseph D. Alia, aliaj@mrs.umn.edu. Department of Chemistry, University of Minnesota Morris, 600 East 4th Street, Morris, MN 56267
The unconventional bonding in borohydrides was examined using valency interaction formulas (VIF) vis--vis NBO calculations using DFT B3LYP 6-311G++d,p. VIF is a pictorial form of MO theory derived from quantum mechanics, can be evaluated by hand, and easily verified by comparison to molecular properties. NBO and VIF density pictures compare well both being based on one-electron density operators. From the VIF pictures, number of doubly, singly, and unoccupied orbitals is found. VIF and NBO results for diborane and B3H6+ show that the bridging hydrogens are stabilized in two electron-three orbital bonds. Neutral diborenes, [R2BBR2]2-, and neutral ligated diborene compounds were examined as well. VIF and NBO results agreed with known electron configurations.