Frustrated Lewis pairs: bonding, reactivity, and applications
The outstanding capability of Frustrated Lewis Pair (FLP) catalysts to activate small
molecules has gained significant attention in recent times. Reactivity of FLP is further …
molecules has gained significant attention in recent times. Reactivity of FLP is further …
A computational investigation of the activation of allene (H2C= C= CHR; R= H, CH3, CN) by a frustrated phosphorous/boron Lewis pair
The activation of allene by a five-membered P/B frustrated Lewis pair (FLP) has been
explored by DFT based computational study. It reveals the addition of allene to the FLP …
explored by DFT based computational study. It reveals the addition of allene to the FLP …
Small molecule activation and dehydrogenation of an amine–borane system using frustrated Lewis pairs
Cyclic five-membered frustrated phosphane/borane (1) based Lewis pairs containing borole
(2a/2b/2c), dihydro-borole (3), and 1, 4-azaborine (4) ring are computationally designed …
(2a/2b/2c), dihydro-borole (3), and 1, 4-azaborine (4) ring are computationally designed …
A theoretical investigation on boron–ligand cooperation to activate molecular hydrogen by a frustrated Lewis pair and subsequent reduction of carbon dioxide
The role of boron–ligand cooperation in activating molecular hydrogen by a set of six
frustrated Lewis pair (FLP) systems is explored using density functional theory. The results …
frustrated Lewis pair (FLP) systems is explored using density functional theory. The results …
Cycloaddition Reactions between H2C = CHR (R = H, CN, CH3) and a Cyclic P/B Frustrated Lewis Pair: A DFT Study
The cycloaddition of ethylene, cyanoethylene, and propylene to a five-membered P/B
frustrated Lewis pair (FLP) is shown to be highly favorable under normal conditions, as …
frustrated Lewis pair (FLP) is shown to be highly favorable under normal conditions, as …
Possible CF bond activation by B(C6F5)3/lutidine and Al(C6F5)3/lutidine frustrated Lewis pair: an in silico study
The activation of the CF bond in 1-fluorobutane, 1, 1-difluorobutane and 1, 1, 1-
trifluorobutane by some frustrated Lewis pair (FLP) has been assessed by DFT based …
trifluorobutane by some frustrated Lewis pair (FLP) has been assessed by DFT based …
Variation in electrophilicity on electronic excitation
The rationality of the minimum electrophilicity principle (MElP) as a companion of minimum
polarizability principle and maximum hardness principle is studied for simple diatomic …
polarizability principle and maximum hardness principle is studied for simple diatomic …
A computational study on hydrogenation of CO2, catalyzed by a bridged B/N frustrated Lewis pair
M Ghara, PK Chattaraj - Structural Chemistry, 2019 - Springer
A DFT-based computational study has been performed on the hydrogenation of CO 2,
catalyzed by a bridged FLP. Formic acid might be formed in two possible pathways as …
catalyzed by a bridged FLP. Formic acid might be formed in two possible pathways as …
Quantum chemical study of the effect of oxygen-containing functional groups on N2O adsorption on char
Y Yin, R Yang, W Zhang, Z Wu, H Chen, Y Xu, M Qing… - Fuel, 2024 - Elsevier
This work aims to investigate the effect of oxygen-containing functional groups (OFGs) on
nitrous oxide (N 2 O) adsorption on char based on density-functional theory (DFT) at M06 …
nitrous oxide (N 2 O) adsorption on char based on density-functional theory (DFT) at M06 …
Can a decrease in anti-aromaticity increase the dihydrogen activation ability of a frustrated phosphorous/borane Lewis pair?: a DFT study
M Ghara, PK Chattaraj - Theoretical Chemistry Accounts, 2020 - Springer
The mechanism of dihydrogen activation has been theoretically investigated by means of
DFT calculation. An experimentally synthesized bridged P/B frustrated Lewis pair (FLP) and …
DFT calculation. An experimentally synthesized bridged P/B frustrated Lewis pair (FLP) and …