External electric field effects on chemical structure and reactivity
In recent years, external electric fields (EEFs) have captured some spotlight as novel
effectors of chemical change. EEFs directly impact the structure of molecular systems. For …
effectors of chemical change. EEFs directly impact the structure of molecular systems. For …
Oriented internal electrostatic fields: an emerging design element in coordination chemistry and catalysis
AB Weberg, RP Murphy, NC Tomson - Chemical Science, 2022 - pubs.rsc.org
The power of oriented electrostatic fields (ESFs) to influence chemical bonding and reactivity
is a phenomenon of rapidly growing interest. The presence of strong ESFs has recently …
is a phenomenon of rapidly growing interest. The presence of strong ESFs has recently …
Directing isomerization reactions of cumulenes with electric fields
Electric fields have been proposed as having a distinct ability to catalyze chemical reactions
through the stabilization of polar or ionic intermediate transition states. Although field …
through the stabilization of polar or ionic intermediate transition states. Although field …
Oriented external electric fields and ionic additives elicit catalysis and mechanistic crossover in oxidative addition reactions
Judiciously applied oriented external electric fields (OEEFs) exert catalytic effects on the
kinetics and improve the thermodynamics of chemical reactions. Herein, we examine the …
kinetics and improve the thermodynamics of chemical reactions. Herein, we examine the …
Two‐Way Catalysis in a Diels–Alder Reaction Limits Inhibition Induced by an External Electric Field
Oriented external electric fields (EEFs) act as catalysts that can induce selectivity in chemical
reactions. The responses of the Diels–Alder (DA) reaction between butadiene and ethylene …
reactions. The responses of the Diels–Alder (DA) reaction between butadiene and ethylene …
TITAN: A code for modeling and generating electric fields—features and applications to enzymatic reactivity
We present here a versatile computational code named “elecTric fIeld generaTion And
maNipulation (TITAN),” capable of generating various types of external electric fields, as well …
maNipulation (TITAN),” capable of generating various types of external electric fields, as well …
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 …
oriented external electric fields (EEF) to enhance or inhibit molecular reactivity is a …
Fast and simple evaluation of the catalysis and selectivity induced by external electric fields
In the oriented external electric-field-driven catalysis, the reaction rates and the selectivity of
chemical reactions can be tuned at will. The activation barriers of chemical reactions within …
chemical reactions can be tuned at will. The activation barriers of chemical reactions within …
Real‐Space Interpretation of Interatomic Charge Transfer and Electron Exchange Effects by Combining Static and Kinetic Potentials and Associated Vector Fields
Intricate behaviour of one‐electron potentials from the Euler equation for electron density
and corresponding gradient force fields in crystals was studied. Channels of locally …
and corresponding gradient force fields in crystals was studied. Channels of locally …
Resonant transport in single diketopyrrolopyrrole junctions
Y Zang, S Ray, ED Fung, A Borges… - Journal of the …, 2018 - ACS Publications
We study the single-molecule transport properties of small bandgap diketopyrrolopyrrole
oligomers (DPP n, n= 1–4) with lengths varying from 1 to 5 nm. At a low bias voltage, the …
oligomers (DPP n, n= 1–4) with lengths varying from 1 to 5 nm. At a low bias voltage, the …