Major
Chemistry
Research Abstract
Motivated by previous experimental results on fluorinated cyclooctatetraenes, we report calculations on ring inversion and pi bond shifting in these systems to determine the barrier width and tunneling probability. It is difficult for heavy atoms, such as carbon and fluorine, to undergo tunneling when they must move large distances during a reaction. Computed barrier widths are much larger for ring inversion than for bond shifting, suggesting that ring inversion has a much lower probability of tunneling than bond shifting. Tunneling transmission coefficients estimated with Bell’s formula will also be reported.
Faculty Mentor/Advisor
William Karney
PowerPoint presentation
Barrier Width and Tunneling Probability in Dynamic Processes of Fluorinated Cyclooctatetraenes
Motivated by previous experimental results on fluorinated cyclooctatetraenes, we report calculations on ring inversion and pi bond shifting in these systems to determine the barrier width and tunneling probability. It is difficult for heavy atoms, such as carbon and fluorine, to undergo tunneling when they must move large distances during a reaction. Computed barrier widths are much larger for ring inversion than for bond shifting, suggesting that ring inversion has a much lower probability of tunneling than bond shifting. Tunneling transmission coefficients estimated with Bell’s formula will also be reported.
