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Full-Text Articles in Physical Chemistry
Heavy-Atom Tunneling In The Planar Bond Shifting Of [16]Annulene, Philip Lampkin, Jon Shezaf
Heavy-Atom Tunneling In The Planar Bond Shifting Of [16]Annulene, Philip Lampkin, Jon Shezaf
Creative Activity and Research Day - CARD
Mid-sized annulenes are known to undergo rapid π-bond shifting. Given that heavyatom tunneling plays a role in planar bond shifting of cyclobutadiene, we computationally explored the contribution of heavy atom tunneling to the planar bond shifting in the major (CTCTCTCT) and minor (CTCTTCTT) isomers of [16]annulene. (U)M06-2X/cc-pVDZ calculations yield bond-shifting barriers of ca. 10 kcal/mol. The results also reveal extremely narrow barrier widths, suggesting a high probability of tunneling for these bond-shifting reactions. Rate constants were calculated using canonical variational transition state theory (CVT) as well as with small curvature tunneling (SCT) contributions, via direct dynamics. For the major isomer, …
Combustion Products Of Ethyl Tert-Butyl Ether Using Synchrotron Photoionization, Rong Yao, Martin Ng, David Osborn, Craig Taatjes, Giovanni Meloni
Combustion Products Of Ethyl Tert-Butyl Ether Using Synchrotron Photoionization, Rong Yao, Martin Ng, David Osborn, Craig Taatjes, Giovanni Meloni
Creative Activity and Research Day - CARD
The photolytically Cl initiated oxidation reaction of ETBE was investigated at the Advanced Light Source located in the Lawrence Berkeley National Laboratory. Using the multiplex photoionization mass spectrometer data were collected at the low pressure (4-8 Torr) and temperature (298 – 700 K) regimes. Data analysis was performed via characterization of the reaction species photoionization spectra and kinetic traces. A reaction schematic including branching fractions determination is presented and discussed.
Investigation Of Oxidation Reaction Products Of 2-Phenylethanol Using Synchrotron Photoionization, Magaly Wooten, Anthony Medrano, David Osborn, Craig Taatjes, Giovanni J. Meloni
Investigation Of Oxidation Reaction Products Of 2-Phenylethanol Using Synchrotron Photoionization, Magaly Wooten, Anthony Medrano, David Osborn, Craig Taatjes, Giovanni J. Meloni
Creative Activity and Research Day - CARD
Photolytically Cl-initiated oxidation reaction of 2-phenylethanol (2-PE) was carried out at the Advanced Light Source (ALS) in the Lawrence Berkeley National Laboratory. Using the multiplex photoionization mass spectrometer, coupled with the tunable vacuum ultraviolet radiation of the ALS, data were collected at low pressure (4 – 6 Torr) and temperature (298 – 550 K) regimes. Data analysis was performed via characterization of the reaction species photoionization spectra and kinetic traces.