Structure and reactivity/selectivity control by oriented-external electric fields

S Shaik, R Ramanan, D Danovich… - Chemical Society …, 2018 - pubs.rsc.org
This is a tutorial on use of external-electric-fields (EEFs) as effectors of chemical change.
The tutorial instructs readers how to conceptualize and design electric-field effects on bonds …

External electric field effects on chemical structure and reactivity

T Stuyver, D Danovich, J Joy… - Wiley Interdisciplinary …, 2020 - Wiley Online Library
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 …

Energy components in energy decomposition analysis (EDA) are path functions; why does it matter?

DM Andrada, C Foroutan-Nejad - Physical Chemistry Chemical …, 2020 - pubs.rsc.org
Here, we discuss that unlike bond dissociation energy (BDE) that is a state function quantity,
the energy components of the energy decomposition analysis (EDA), ie electrostatic …

Electric-field-assisted anion− π catalysis

M Akamatsu, N Sakai, S Matile - Journal of the American Chemical …, 2017 - ACS Publications
This report focuses on the remote control of anion− π catalysis by electric fields. We have
synthesized and immobilized anion− π catalysts to explore the addition reaction of malonic …

Yet another perspective on hole interactions

N Tarannam, R Shukla, S Kozuch - Physical Chemistry Chemical …, 2021 - pubs.rsc.org
Hole interactions are known by different names depending on the key atom of the bond
(halogen bond, chalcogen bond, hydrogen bond, etc.), and the geometry of the interaction (σ …

Electric field–assisted anion-π catalysis on carbon nanotubes in electrochemical microfluidic devices

MÁ Gutiérrez López, R Ali, ML Tan, N Sakai, T Wirth… - Science …, 2023 - science.org
The vision to control the charges migrating during reactions with external electric fields is
attractive because of the promise of general catalysis, emergent properties, and …

Fullerene-based switching molecular diodes controlled by oriented external electric fields

A Jaros, EF Bonab, M Straka… - Journal of the American …, 2019 - ACS Publications
Employing multiscale in silico modeling, we propose switching molecular diodes on the
basis of endohedral fullerenes (fullerene switching diode, FSD), encapsulated with polar …

Oriented external electric fields: Tweezers and catalysts for reactivity in halogen-bond complexes

C Wang, D Danovich, H Chen… - Journal of the American …, 2019 - ACS Publications
This theoretical study establishes ways of controlling and enabling an uncommon chemical
reaction, the displacement reaction, B:---(X—Y)→(B—X)++: Y–, which is nascent from a B …

Catalysis of methyl transfer reactions by oriented external electric fields: are gold–thiolate linkers innocent?

R Ramanan, D Danovich, D Mandal… - Journal of the American …, 2018 - ACS Publications
Oriented external electric fields (OEEFs) are potent effectors of chemical change and control.
We show that the Menshutkin reaction, between substituted pyridines and methyl iodide, can …

Exploring nano-optical molecular switch systems for potential electronic devices: understanding electric and electronic properties through DFT-QTAIM assembly

H Hadi, N Aouled Dlala, I Cherif, B Gassoumi… - ACS …, 2024 - ACS Publications
The design and synthesis of molecular nanoswitches using organic molecules represent a
crucial research field within molecular electronics. To understand the switching …