Solvation effects on quantum tunneling reactions

T Schleif, M Prado Merini, S Henkel… - Accounts of Chemical …, 2022 - ACS Publications
Conspectus A decisive factor for obtaining high yields and selectivities in organic synthesis
is the choice of the proper solvent. Solvent selection is often guided by the intuitive …

Switch chemistry at cryogenic conditions: quantum tunnelling under electric fields

O Kirshenboim, A Frenklah, S Kozuch - Chemical Science, 2021 - pubs.rsc.org
While the influence of intramolecular electric fields is a known feature in enzymes, the use of
oriented external electric fields (EEF) to enhance or inhibit molecular reactivity is a …

Local Electric Field Modulated Reactivity of Pseudomonas aeruginosa Acid Phosphatase for Enhancing Phosphorylation of l-Ascorbic Acid

X Xu, S Yan, X Hou, W Song, L Wang, T Wu, M Qi… - ACS …, 2021 - ACS Publications
Acid phosphatases (APases) are attractive enzymes for catalyzing large-scale industrial
phosphorylation reactions owing to their capacity of utilizing cheap phosphate donors as …

Modulating Escape Channels of Cycloheptatrienyl Rhodium Carbenes To Form Semibullvalene

CJ Laconsay, DJ Tantillo - The Journal of Organic Chemistry, 2023 - ACS Publications
We describe the various escape channels available to dirhodium carbene intermediates
from cycloheptatrienyl diazo compounds located with density functional theory. An …

Quantum Tunneling in Computational Catalysis and Kinetics: Is it Really Important?

A Nandi, G Molpeceres, PK Gupta… - Comprehensive …, 2024 - weizmann.elsevierpure.com
Quantum tunneling (QT) is not an effect often considered in chemistry, and rightfully so.
However, in many cases it is significant, and in some cases it is even considerable. In this …

Switchable (2+ 2) and (4+ 2) Cycloadditions on Boron Nitride Nanotubes under Oriented External Electric Fields: A Mechanistic Study

WW Wang, FL Shang, X Zhao - The Journal of Organic Chemistry, 2021 - ACS Publications
The (2+ 2) and (4+ 2) cycloadditions are important approaches for the functional
derivatizations of nanocarbon and hexagonal boron nitride (hBN) materials. However, as …