Understanding the competing pathways leading to hydropyrene and isoelisabethatriene

• Shani Zev,
• Marion Ringel,
• Ronja Driller,
• Bernhard Loll,
• Thomas Brück and
• Dan T. Major

Beilstein J. Org. Chem. 2022, 18, 972–978, doi:10.3762/bjoc.18.97

• inherent chemistry in these reactions and also points to some understanding of the possible thermodynamic and kinetic control in the enzyme. Results Reaction mechanism To better understand the HP and IE reaction pathways, we performed quantum mechanics (QM) calculations using density functional theory (DFT

• . We show that there is a great thermodynamic preference for hydropyrene and hydropyrenol formation, and hence most likely in the synthesis of the isoelisabethatriene products kinetic control is at play. Keywords: diterpenes; enzyme mechanism; quantum mechanics; terpene synthases; thermodynamic and

• kinetic control; Introduction Terpenes constitute a ubiquitous class of natural molecules that are synthesized by terpene synthases (TPS). TPS generate a plethora of terpenes employing rich carbocation chemistry from a very limited number of substrates, known as geranyl pyrophosphate (GPP), farnesyl

Nanoreactors for green catalysis

• M. Teresa De Martino,
• Loai K. E. A. Abdelmohsen,
• Floris P. J. T. Rutjes and
• Jan C. M. van Hest

Beilstein J. Org. Chem. 2018, 14, 716–733, doi:10.3762/bjoc.14.61

• worm-like micelles, form when 1/3 ≤ p ≤ 1/2. A typical micelle acquires a hydrophobic core that is able to accommodate hydrophobic catalysts, providing thermodynamic and kinetic control over chemical reactions [31]. Moreover, carrying out reactions in such a hydrophobic core leads to a concentration