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Computational Evidence for Tunneling and a Hidden Intermediate in the Biosynthesis of Tetrahydrocannabinol

https://doi.org/10.1021/jacs.1c11981

Greer, Edyta M. ; Siev, Victor ; Segal, Ayelet ; Greer, Alexander ; Doubleday, Charles ( May 2022 , Journal of the American Chemical Society)

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Influence of water and enzyme SpnF on the dynamics and energetics of the ambimodal [6+4]/[4+2] cycloaddition

https://doi.org/10.1073/pnas.1719368115

Yang, Zhongyue ; Yang, Song ; Yu, Peiyuan ; Li, Yanwei ; Doubleday, Charles ; Park, Jiyong ; Patel, Ashay ; Jeon, Byung-sun ; Russell, William K. ; Liu, Hung-wen ; et al ( January 2018 , Proceedings of the National Academy of Sciences)
Heavy-Atom Tunneling Calculations in Thirteen Organic Reactions: Tunneling Contributions are Substantial, and Bell's Formula Closely Approximates Multidimensional Tunneling at ≥250 K

https://doi.org/10.1002/anie.201708489

Doubleday, Charles ; Armas, Randy ; Walker, Dana ; Cosgriff, Christopher V. ; Greer, Edyta M. ( October 2017 , Angewandte Chemie International Edition)
Heavy‐Atom Tunneling Calculations in Thirteen Organic Reactions: Tunneling Contributions are Substantial, and Bell's Formula Closely Approximates Multidimensional Tunneling at ≥250 K

https://doi.org/10.1002/ange.201708489

Doubleday, Charles ; Armas, Randy ; Walker, Dana ; Cosgriff, Christopher V. ; Greer, Edyta M. ( September 2017 , Angewandte Chemie)

Abstract
Multidimensional tunneling calculations are carried out for 13 reactions, to test the scope of heavy‐atom tunneling in organic chemistry, and to check the accuracy of one‐dimensional tunneling models. The reactions include pericyclic, cycloaromatization, radical cyclization and ring opening, and S_N2. When compared at the temperatures that give the same effective rate constant of 3×10⁻⁵ s⁻¹, tunneling accounts for 25–95 % of the rate in 8 of the 13 reactions. Values of transmission coefficients predicted by Bell's formula, κ_Bell , agree well with multidimensional tunneling (canonical variational transition state theory with small curvature tunneling), κ_SCT. Mean unsigned deviations of κ_Bellvs. κ_SCTare 0.08, 0.04, 0.02 at 250, 300 and 400 K. This suggests that κ_Bellis a useful first choice for predicting transmission coefficients in heavy‐atom tunnelling.

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