@article{8d702835953f40dabd2528e00a248fde,
title = "Ambimodal Pericyclic Rearrangements of Dialkenyl-Bullvalenes Give Tetrahydro-1,8-ethenoheptalenes",
abstract = "The fluxional structure of bullvalene is expanded by the discovery of a [5,5]-sigmatropic rearrangement of dialkenyl substituted derivatives. This gives rise to tetrahydro-1,8-ethenoheptalenes (THEH), representing the first examples of this tricyclic scaffold. Variation of the substitution pattern alters the product distribution, including one thermodynamically balanced between THEH and bullvalene isomers. DFT calculations are used to explore the thermodynamic landscape and reaction mechanism revealing a pretransition state bifurcation leading to a concerted ambimodal rearrangement pathway.",
author = "Patel, {Harshal D.} and Sebastian Gaggl and Pa{\v s}teka, {Luk{\'a}{\v s} F.} and Thomas Fallon",
note = "Funding Information: T.F. gratefully acknowledges the New Zealand Royal Society (Marsden Fund No. 15-MAU-154). L.F.P. acknowledges the support from the Slovak Research and Development Agency (APVV-20-0098, APVV-20-0127) and the Scientific Grant Agency of the Slovak Republic (1/0777/19). Computational resources were provided by the DECI resource Kay based in Ireland at the Irish Centre for High-End Computing (ICHEC) with support from the PRACE aisbl. Publisher Copyright: {\textcopyright} 2021 American Chemical Society",
year = "2022",
month = jan,
day = "14",
doi = "10.1021/acs.orglett.1c03984",
language = "English",
volume = "24",
pages = "319--323",
journal = "Org.Lett.",
issn = "1523-7060",
publisher = "AMER CHEMICAL SOC INC",
number = "1",
}