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Full-Text Articles in Chemistry
Density Functional Studies Of The Structure And Bonding In Piano Stool Carbene Complexes, John P. Graham, Robbie Davis
Density Functional Studies Of The Structure And Bonding In Piano Stool Carbene Complexes, John P. Graham, Robbie Davis
Journal of the Arkansas Academy of Science
No abstract provided.
Density Functional Studies Of The Structure And Bonding Of Nitrosyl Metalloporphyrin Complexes, John P. Graham, Robbie Davis
Density Functional Studies Of The Structure And Bonding Of Nitrosyl Metalloporphyrin Complexes, John P. Graham, Robbie Davis
Journal of the Arkansas Academy of Science
Density functional calculations were used to determine optimized geometries fornitrosyl-metalloporphyrin complexes of Fe(II),Co(II)and Mn(II).The optimized structures were found to be consistent with experimental data and previous computational predictions using single point density functional calculations. Vibrational frequencies for the N-0stretching mode were also calculated and shown to be consistent with experimental data. The nature of the bonding between the metal center and nitrosyl ligand is discussed in relation to the structure of the M-N-0 linkage. The results were found to be consistent with previous descriptions derived from the Fenske-Hall approximate molecular orbital method. Other interesting structural features in the optimized geometries …
Perkin Reaction: Rapid And Efficient Process Optimization Through A Microwave/Design Of Experiments Couple, R. David Pace, Laura Mcwilliams
Perkin Reaction: Rapid And Efficient Process Optimization Through A Microwave/Design Of Experiments Couple, R. David Pace, Laura Mcwilliams
Journal of the Arkansas Academy of Science
Microwave chemistry and a Design of Experiments (DOE) protocol were employed together in order to rapidly and efficiently optimize a modified Perkin reaction. Microwave heating significantly reduced the reaction time, and the DOE provided a statistically significant understanding of underlying process relationships in a minimum number of experimental runs. In all, the reaction time was reduced from1hour to 2 minutes, factors important to yield were identified, an interesting cross-term interaction was discovered, and it was demonstrated that the more economical sodium acetate trihydrate catalyst was a viable alternative to the more costly anhydrous sodium acetate.
Electron Shock Waves, Mostafa Hemmati, Michael Weller, Taylor Duncan
Electron Shock Waves, Mostafa Hemmati, Michael Weller, Taylor Duncan
Journal of the Arkansas Academy of Science
In this paper we describe numerical investigations of breakdown waves concentrating on antiforce waves. We employed one-dimensional electron fluid dynamical equations for a luminous pulse wave propagating into a neutral gas region and subjected to an applied electric field. We assumed that the electrons were the main element in the propagation of the wave and that the electron gas partial pressure provided the driving force. These waves are considered to be shock fronted and are composed of two regions: the thin sheath region behind the shock front and the thicker quasi-neutral region following the sheath region. Our set of equations, …