Quantum Mechanics

 

Sticky Accelerometers and Stearic Acid Derivatives

A very good friend was having some problems with a product. I volunteered to help with the problem analysis and resolution by doing some Quantum Chemistry calculations to determine some molecular properties, Infra Red (IR), and Raman spectra for a suspected chemical culprit. This page describes the work and the results.

Sticky Accelerometers

Aromatic Nitrogen

Recently Vij, Christe et al1 reported the first successful synthesis and characterization of a gas phase cyclo-N5– anion (Pentaazacyclopentadienide (Pentazolate) Anion). This paper reports the results of our theoretical characterisation of this species.

Pentazolate Anion

Dizincocene

A density functional investigation into the structure and vibrational properties of the recently synthesized, novel, Zn(I)-containing species decamethyldizincocene has been performed. Our analysis is in agreement with the general structural properties of the experimental results. We have corroborated the experimental geometry as a true minimum on the global molecular energy surface, confirmed the experimental hypothesis that the Zn atoms are in a Zn(I) state, and provided a detailed analysis of the experimentally undefined Zn-dominant IR and Raman spectral bands of this unusual Zn(I) species.

Dizincocene

Beyond Normal Bonding

A brief comparitive analysis of unusual chemical bonds.

Beyond Normal Bonding

The Triple Decker

A few yerars ago, the first triple-decker complex with a central metallabenzene (C37H54Ru3) was synthesized.

I thought it might be interesting to look at this novel structure from a Quantum Chemical perspective using visualization of orbitals and other properties. I also decided to visualize the difference between normal molecular orbitals and localized orbitals obtained via the Ruedenberg Method.

Triple Decker