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.
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.
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.
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.
Water Dimer
Examine the water dimer system to determine what level of theory is necessary to determine the PES with chemically useful accuracy.
Neon Dimer
Examine a simple, weakly interacting, 20 electron, water dimer analog system (i.e. the Neon dimer) for preliminary selection of Potential Energy Surface (PES) tools and methods screening.
Unimolecular Decomposition
Elucidate the nature of some unimolecular decomposition reaction types using 3D visualization of the electron density and related molecular properties for a system undergoing unimolecular decomposition.