Influence of Internal Electrostatics on Reduction Potentials in Amine-ligated Bimetallic Copper Complexes
P Saini, S Gupta, S Ramakrishnan - Physical Chemistry Chemical …, 2024 - pubs.rsc.org
The electrostatic modulation of redox potentials of molecular electrocatalysts is a promising
strategy to minimize overpotentials without compromising their catalytic activity given their …
strategy to minimize overpotentials without compromising their catalytic activity given their …
The Effect of Electric Field on the Frontier Orbitals of Organic Small Molecules: DFT Studies of Triphenylamine Derivatives
B Parks, L Wang - 2024 - chemrxiv.org
The effect of strong electric fields on four triphenylamine derivatives was investigated. Using
the optimized structures performed via B3LYP/6-31+ G (d, p) level of theory in vacuo, single …
the optimized structures performed via B3LYP/6-31+ G (d, p) level of theory in vacuo, single …