Theoretical insight into the on-water catalytic effect in the biogenesis of triterpene dimers: from one-step to two-step hetero Diels-Alder reactions

The reaction for the formation of the xuxuarine Aα triterpene dimer in an aqueous medium was studied using the ONIOM/CPCM-X scheme at the ONIOM(M06-2X/6-31G(d,p):PM6) level of theory, along with the inclusion of one and two explicit water molecules. The results show that the geometry of the water mo...

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Veröffentlicht in:	New journal of chemistry 2021-12, Vol.45 (47), p.22417-22423
Hauptverfasser:	Quesadas-Rojas, Mariana, Mena-Rejon, Gonzalo J, Castro-Segura, Carolina S, Cáceres-Castillo, David R, Quijano-Quiñones, Ramiro F
Format:	Artikel
Sprache:	eng
Schlagworte:	Aqueous solutions Carbonyl groups Carbonyls Chemistry Chemistry, Multidisciplinary Diels-Alder reactions Dimers Free energy Physical Sciences Protonation Science & Technology Switches Water chemistry
Online-Zugang:	Volltext
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