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 …
CO2 reduction using aluminum hydride: Generation of in‐situ frustrated Lewis pairs and small molecule activation therein
H Mondal, PK Chattaraj - Journal of Computational Chemistry, 2024 - Wiley Online Library
CO2 reduction is appealing for the long‐term production of high‐value fuels and chemicals.
Herein, using density functional theory (DFT) based calculations, we study the CO2 …
Herein, using density functional theory (DFT) based calculations, we study the CO2 …
Asymmetric catalysis by chiral FLPs: A computational mini‐review
SG Patra - Chirality, 2024 - Wiley Online Library
Steric hindrance in Lewis acid (LA) and Lewis base (LB) obstruct the Lewis acid–base
adduct formation, and the pair was termed as frustrated Lewis pair (FLP). In the past 16 …
adduct formation, and the pair was termed as frustrated Lewis pair (FLP). In the past 16 …
Unraveling Reactivity Pathways: Dihydrogen Activation and Hydrogenation of Multiple Bonds by Pyramidalized Boron‐Based Frustrated Lewis Pairs
H Mondal, PK Chattaraj - ChemistryOpen, 2024 - Wiley Online Library
The activation of H2 by pyramidalized boron‐based frustrated Lewis Pairs (FLPs)(B/E‐FLP
systems where “E” refers to N, P, As, Sb, and Bi) have been explored using density …
systems where “E” refers to N, P, As, Sb, and Bi) have been explored using density …
On the aromaticity of substituted benzene
The aromaticity of substituted benzenes is calculated employing the nucleus-independent
chemical shift (NICS), gauge including magnetically induced ring current and electron …
chemical shift (NICS), gauge including magnetically induced ring current and electron …
Frustrated Lewis pair-mediated hydro-dehalogenation: crucial role of non-covalent interactions
H Mondal, PK Chattaraj - Journal of Molecular Modeling, 2024 - Springer
Methods Geometry optimizations were carried out at the M06-2X/def2-SVP level of theory,
which was performed using the Gaussian 16 program. Solvent-corrected single-point …
which was performed using the Gaussian 16 program. Solvent-corrected single-point …
Computational design for enantioselective CO2 capture: asymmetric frustrated Lewis pairs in epoxide transformations
M Ferrer, I Iribarren, T Renningholtz… - Beilstein Journal of …, 2024 - beilstein-journals.org
Carbon capture and utilisation (CCU) technologies offer a compelling strategy to mitigate
rising atmospheric carbon dioxide levels. Despite extensive research on the CO 2 insertion …
rising atmospheric carbon dioxide levels. Despite extensive research on the CO 2 insertion …
[HTML][HTML] DFT Investigation of the Mechanism of Methoxycarbonylation of Styrene by Palladium Chloride
SG Patra, A Saha, PK Chattaraj - Chemistry, 2024 - mdpi.com
The alkoxycarbonylation of styrene by palladium chloride is studied employing the density
functional theory (DFT). Initially,[PdCl3]–reacts with methanol to form the methoxy-bound …
functional theory (DFT). Initially,[PdCl3]–reacts with methanol to form the methoxy-bound …