First principles investigation on the two-state reactivity of N-exposure during coal combustion
Sign Up to like & getrecommendations! Published in 2017 at "Fuel"
DOI: 10.1016/j.fuel.2016.11.030
Abstract: Abstract The two-state reactivity of N-exposure including C N bond dissociation and ring-closure elementary steps are characterized by DFT atomistic modelling. Geometries, energetics and frequencies of equilibrium structures and transition states with pronounced barriers are… read more here.
Keywords: state; reactivity exposure; exposure; two state ... See more keywords
A Synergistic Bimetallic Ti/Co-Catalyzed Isomerization of Epoxides to Allylic Alcohols Enabled by Two-State Reactivity.
Sign Up to like & getrecommendations! Published in 2024 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.4c00011
Abstract: Isomerization of epoxides into versatile allylic alcohols is an atom-economical synthetic method to afford vicinal bifunctional groups. Comprehensive density functional theory (DFT) calculations were carried out to elucidate the complex mechanism of a bimetallic Ti/Co-catalyzed… read more here.
Keywords: state reactivity; two state; bimetallic catalyzed; isomerization epoxides ... See more keywords
Theoretical Mechanistic Insights into Dinitrogen Activation by a Diniobium Tetrahydride: Two-State Reactivity and the Role of Potassium Cation Promoter.
Sign Up to like & getrecommendations! Published in 2020 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.9b03733
Abstract: A "two-state reactivity" scenario has been computationally disclosed for dinitrogen activation by a diniobium tetrahydride. Remarkably, it is revealed that alkali metal cations play a crucial role via alkali···N coordination interaction, which is capable of… read more here.
Keywords: dinitrogen activation; activation diniobium; diniobium tetrahydride; activation ... See more keywords
Two-State Reactivity in Iron-Catalyzed Alkene Isomerization Confers σ-Base Resistance.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.0c07300
Abstract: A low-coordinate, high spin (S = 3/2) organometallic iron(I) complex is a catalyst for the isomerization of alkenes. A combination of experimental and computational mechanistic studies supports a mechanism in which alkene isomerization occurs by… read more here.
Keywords: state; two state; isomerization; alkene isomerization ... See more keywords
Manipulating excited state reactivity and selectivity through hydrogen bonding - from solid state reactivity to Brønsted acid photocatalysis.
Sign Up to like & getrecommendations! Published in 2022 at "Chemical communications"
DOI: 10.1039/d1cc06128c
Abstract: Hydrogen bonding mediated control of photochemical reactions is highlighted with an eye towards the development of Brønsted acid mediated photocatalysis. read more here.
Keywords: nsted acid; hydrogen bonding; state; state reactivity ... See more keywords