TY  - JOUR
A1  - von Zander, Robert Edler
A1  - Saalfrank, Peter
T1  - On the borate-catalyzed electrochemical reduction of phosphine oxide
BT  - a computational study
JF  - The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment & general theory
N2  - Recently, Nocera and co-workers (J. Am. Chem. Soc. 2018, 140, 13711) demonstrated that triaryl borate Lewis acids facilitate the direct electrochemical reduction of triphenylphosphine oxide (TPPO) to triphenylphosphine (TPP). In the present contribution, we report a quantum chemical study unravelling details of the reaction, which also supports the proposed ECrECi mechanism. Alternative electrochemical routes to TPPO reduction facilitated by other Lewis acids (CH3+), or by photocatalysis at semiconductor surfaces, are also briefly discussed.
Y1  - 2020
U6  - https://doi.org/10.1021/acs.jpca.0c07805
SN  - 1089-5639
SN  - 1520-5215
VL  - 124
IS  - 49
SP  - 10239
EP  - 10245
PB  - American Chemical Society
CY  - Washington
ER  -