Computational Design of a Tetrapericyclic Cycloaddition and the Nature of Potential Energy Surfaces with Multiple Bifurcations
| العنوان: | Computational Design of a Tetrapericyclic Cycloaddition and the Nature of Potential Energy Surfaces with Multiple Bifurcations |
|---|---|
| المؤلفون: | Ana Martin-Somer, Xiao-Song Xue, Cooper S. Jamieson, Yike Zou, K.N. Houk |
| المساهمون: | UAM. Departamento de Química Física Aplicada |
| المصدر: | Journal of the American Chemical Society, vol 145, iss 7 |
| بيانات النشر: | eScholarship, University of California, 2023. |
| سنة النشر: | 2023 |
| مصطلحات موضوعية: | Colloid and Surface Chemistry, Chemical Sciences, Física, Química, General Chemistry, Biochemistry, Catalysis |
| الوصف: | An ambimodal transition state (TS) that leads to formation of four different pericyclic reaction products ([4 + 6]-, [2 + 8]-, [8 + 2]-, and [6 + 4]-cycloadducts) without any intervening minima has been designed and explored with DFT computations and quasiclassical molecular dynamics. Direct dynamics simulations propagated from the ambimodal TS show the evolution of trajectories to give the four cycloadducts. The topography of the PES is a key factor in product selectivity. A good correlation is observed between geometrical resemblance of the products to the ambimodal TS (measured by the RMSD) and the ratio of products formed in the dynamics simulations We are grateful to the National Science Foundation (CHE1764328 to K.N.H.) for financial support of this research and for access to XSEDE and UCLA Hoffman 2 for computer time and for this study. A.M.S. thanks the Madrid Government (Comunidad de Madrid-Spain) under the Multiannual Agreement with Universidad Autónoma de Madrid in the line Support to Young Researchers, in the context of the V PRICIT (SI3-PJI-2021-00463) and “Ministerio de Educación Cultura y Deporte” for funding (CAS18/00458) |
| وصف الملف: | application/pdf |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6aa2269123f9dbf857d8c18f62f42eac https://escholarship.org/uc/item/3pk2t9kg |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....6aa2269123f9dbf857d8c18f62f42eac |
| قاعدة البيانات: | OpenAIRE |
| الوصف غير متاح. |