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Experimental and Computational Mechanistic Study of Carbonazidate-Initiated Cascade Reactions

https://doi.org/10.1021/acs.joc.2c00696

Wang, Qinxuan; Shih, Jiun-Le; Tsui, Ka Yi; Laconsay, Croix J.; Tantillo, Dean J.; May, Jeremy A. (July 2022, The Journal of Organic Chemistry)

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Synthesis and Application of Constrained Amidoboronic Acids Using Amphoteric Boron-Containing Building Blocks

https://doi.org/10.1021/acs.joc.1c02015

Soor, Harjeet S.; Diaz, Diego B.; Tsui, Ka Yi; Calvopiña, Karina; Bielinski, Marcin; Tantillo, Dean J.; Schofield, Christopher J.; Yudin, Andrei K. (January 2022, The Journal of Organic Chemistry)

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Structure and Computational Basis for Backbone Rearrangement in Marine Oxasqualenoids

https://doi.org/10.1021/acs.joc.0c02600

Cen-Pacheco, Francisco; Santiago-Benítez, Adrián J.; Tsui, Ka Yi; Tantillo, Dean J.; Fernández, José J.; Daranas, Antonio Hernández (February 2021, The Journal of Organic Chemistry)
null (Ed.)
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Tipping the balance: theoretical interrogation of divergent extended heterolytic fragmentations

https://doi.org/10.1039/c9sc05161a

Laconsay, Croix J.; Tsui, Ka Yi; Tantillo, Dean J. (February 2020, Chemical Science)

Herein we interrogate a type of heterolytic fragmentation reaction called a ‘divergent fragmentation’ using density functional theory (DFT), natural bond orbital (NBO) analysis, ab initio molecular dynamics (AIMD), and external electric field (EEF) calculations. We demonstrate that substituents, electrostatic environment and non-statistical dynamic effects all influence product selectivity in reactions that involve divergent fragmentation pathways. Direct dynamics simulations reveal an unexpected post-transition state bifurcation (PTSB), and EEF calculations suggest that some transition states for divergent pathways can, in principle, be selectively stabilized if an electric field of the correct magnitude is oriented appropriately.
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