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Organic Chemistry Commons

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Full-Text Articles in Organic Chemistry

Heavy-Atom Tunneling In The Planar Bond Shifting Of [16]Annulene, Philip Lampkin, Jon Shezaf Apr 2019

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 ...


Synthesis Of 1-Phenyl-3,5-Diaryl-4-Bromopyrazoles, 1-Phenyl-3-T-Butyl-5-Aryl-4-Bromopyrazoles, And 1-Phenyl-3-T-Butyl-5-Aryl-4-Bromoisoxazoles., Keren Antoine, Anne K. Jean, Roseleen Almenord, Sierra A. Fleming, Titilope Akinwe, Paula Garzon, Julio C. Falcon Apr 2017

Synthesis Of 1-Phenyl-3,5-Diaryl-4-Bromopyrazoles, 1-Phenyl-3-T-Butyl-5-Aryl-4-Bromopyrazoles, And 1-Phenyl-3-T-Butyl-5-Aryl-4-Bromoisoxazoles., Keren Antoine, Anne K. Jean, Roseleen Almenord, Sierra A. Fleming, Titilope Akinwe, Paula Garzon, Julio C. Falcon

Georgia State Undergraduate Research Conference

No abstract provided.


13c Nmr Spectroscopy: Transmission Effects In 1-Phenyl-3,5-Diarylpyrazoles, Amy N. Hockstedler, Anand B. Shah, Beatrice A. Edjah, Glenda M. Duffek, Krishna D. Patel, Hadrian Mendoza, Hayley B. Arrowood, Nicole A. Brown, Saajid Z. Azhar Apr 2016

13c Nmr Spectroscopy: Transmission Effects In 1-Phenyl-3,5-Diarylpyrazoles, Amy N. Hockstedler, Anand B. Shah, Beatrice A. Edjah, Glenda M. Duffek, Krishna D. Patel, Hadrian Mendoza, Hayley B. Arrowood, Nicole A. Brown, Saajid Z. Azhar

Georgia State Undergraduate Research Conference

No abstract provided.


Investigating Intermolecular Interactions In Crystalline Aspirin Using Cdft, Nicholas Turner, Tonglei Li, Mingtao Zhang Oct 2013

Investigating Intermolecular Interactions In Crystalline Aspirin Using Cdft, Nicholas Turner, Tonglei Li, Mingtao Zhang

The Summer Undergraduate Research Fellowship (SURF) Symposium

Drugs today are widely administered in their crystalline form, namely via tablets and capsules. The crystal structure of a drug molecule affects important drug qualities such as solubility, bioavailability, shelf life, and compaction properties. In order to form a basis for crystal structure prediction, it is necessary to first understand how intermolecular interactions cause molecules to pack in certain ways. Being able to predict and perhaps even control a drug molecule’s crystal structure will lead to the development of higher quality drugs that perform more consistently. Scientists and engineers do not fully understand the reasons for a molecule assuming ...