Hydrogen activation by isomeric aromatic phosphabenzene: A theoretical study
Sign Up to like & getrecommendations! Published in 2019 at "Polyhedron"
DOI: 10.1016/j.poly.2019.06.045
Abstract: Abstract A comparative study of aromatic hydrogenation of mono, different regioisomers of diphosphabenzene and triphosphabenzene has been carried out using density functional theory. The mechanistic detail along with the free energy calculations using density functional… read more here.
Keywords: isomeric aromatic; activation; aromatic phosphabenzene; study ... See more keywords
Structure-Reactivity Relationships in Borane-Based FLP-Catalyzed Hydrogenations, Dehydrogenations, and Cycloisomerizations.
Sign Up to like & getrecommendations! Published in 2023 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.2c00832
Abstract: ConspectusThe activation of molecular hydrogen by main-group element catalysts is an extremely important approach to metal-free hydrogenations. These so-called frustrated Lewis pairs advanced within a short period of time to become an alternative to transition… read more here.
Keywords: hydrogen activation; frustrated lewis; reactivity; structure reactivity ... See more keywords
Hydrogen Activation by Frustrated and Not So Frustrated Lewis Pairs Based on Pyramidal Lewis Acid 9-Boratriptycene: A Computational Study
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DOI: 10.1021/acsomega.2c06836
Abstract: Structural features and reactivity of frustrated Lewis pairs (FLPs) formed by pyramidal group 13 Lewis acids based on 9-bora and 9-alatriptycene and bulky phosphines PtBu3, PPh3, and PCy3 are considered at the M06-2X/def2-TZVP level of… read more here.
Keywords: hydrogen activation; frustrated lewis; hydrogen; heterolytic hydrogen ... See more keywords
Computational Design of Frustrated Lewis Pairs as a Strategy for Catalytic Hydrogen Activation and Hydrogenation Catalyst
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DOI: 10.1021/acsomega.2c07442
Abstract: Catalytic hydrogenation is one of the most important reaction types commonly used in chemistry and chemical industry. Recently, there has been significant interest in developing a metal-free hydrogenation catalyst to avoid the problems caused by… read more here.
Keywords: hydrogenation catalyst; hydrogenation; hydrogen activation; lewis acid ... See more keywords