TY - JOUR
T1 - Are There only Fold Catastrophes in the Diels-Alder Reaction between Ethylene and 1,3-Butadiene?
AU - Ayarde-Henríquez, Leandro
AU - Guerra, Cristian
AU - Duque-Noreña, Mario
AU - Rincón, Elizabeth
AU - Pérez, Patricia
AU - Chamorro, Eduardo
N1 - Publisher Copyright:
© 2021 American Chemical Society.
PY - 2021
Y1 - 2021
N2 - This work revisits the topological characterization of the Diels-Alder reaction between 1,3-butadiene and ethylene. In contrast to the currently accepted rationalization, we here provide strong evidence in support of a representation in terms of seven structural stability domains separated by a sequence of 10 elementary catastrophes, but all are only of the fold type (F and F†), that is, C4H6 + C2H4:1-7-[FF]F[F†F†][F†F†][FF]F†-0: C6H10. Such an unexpected finding provides fundamental new insights opening simplifying perspectives concerning the rationalization of the CC bond formation in pericyclic reactions in terms of the simplest Thom's elementary catastrophe, namely, the one-(state) variable, one-(control) parameter function.
AB - This work revisits the topological characterization of the Diels-Alder reaction between 1,3-butadiene and ethylene. In contrast to the currently accepted rationalization, we here provide strong evidence in support of a representation in terms of seven structural stability domains separated by a sequence of 10 elementary catastrophes, but all are only of the fold type (F and F†), that is, C4H6 + C2H4:1-7-[FF]F[F†F†][F†F†][FF]F†-0: C6H10. Such an unexpected finding provides fundamental new insights opening simplifying perspectives concerning the rationalization of the CC bond formation in pericyclic reactions in terms of the simplest Thom's elementary catastrophe, namely, the one-(state) variable, one-(control) parameter function.
UR - http://www.scopus.com/inward/record.url?scp=85106507683&partnerID=8YFLogxK
U2 - 10.1021/acs.jpca.1c01448
DO - 10.1021/acs.jpca.1c01448
M3 - Article
AN - SCOPUS:85106507683
SN - 1089-5639
VL - 125
SP - 5152
EP - 5165
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 23
ER -