DFT calculations in solution systems: solvation energy, dispersion energy and entropy
SC Liu, XR Zhu, DY Liu, DC Fang - Physical Chemistry Chemical …, 2023 - pubs.rsc.org
DFT calculations of reaction mechanisms in solution have always been a hot topic,
especially for transition-metal-catalyzed reactions. The calculation of solvation energy is …
especially for transition-metal-catalyzed reactions. The calculation of solvation energy is …
Origin of Stability and Inhibition of Cooperative Alkyne Hydrofunctionalization Catalysts
DE Chapple, PD Boyle, JM Blacquiere - ChemCatChem, 2021 - Wiley Online Library
New entries to the [Ru (Cp/Cp*)(PR2NR′ 2)(MeCN)] PF6 catalyst family were synthesized,
including a Cp complex (R= Cy; R′= Ph) and two Cp* complexes (R= Cy, Ph; R′= Ph) …
including a Cp complex (R= Cy; R′= Ph) and two Cp* complexes (R= Cy, Ph; R′= Ph) …
endo-Selective Iron Catalysts for Intramolecular Alkyne Hydrofunctionalization
BJ Bridge, PD Boyle, JM Blacquiere - Organometallics, 2020 - ACS Publications
Metal–ligand cooperative iron complexes of the type [Fe (Cp*)(PR2NPh2)(MeCN)] PF6 (R=
Cy, Ph) were synthesized and characterized. Both derivatives were active toward the …
Cy, Ph) were synthesized and characterized. Both derivatives were active toward the …
Optimizing ligand structure for low-loading and fast catalysis for alkynyl-alcohol and-amine cyclization
JM Stubbs, BJ Bridge, JM Blacquiere - Dalton Transactions, 2019 - pubs.rsc.org
A series of [Ru (Cp/Cp*)(PR2NR′ 2)(MeCN)] PF6 complexes were prepared, in which the
steric and electronic properties of the primary coordination sphere were varied (R= Ph, t-Bu …
steric and electronic properties of the primary coordination sphere were varied (R= Ph, t-Bu …
[HTML][HTML] Exploring Schiff bases derived from 4-(diethylamino) salicylaldehyde and their copper (II) complexes as antidiabetes and antioxidant agents: Structural …
A series of three Schiff base ligands and their metal complexes with copper (II) have been
prepared. The ligands are (E)-5-(diethylamino)-2-(((2, 6-dimethylphenyl) imino) methyl) …
prepared. The ligands are (E)-5-(diethylamino)-2-(((2, 6-dimethylphenyl) imino) methyl) …
The chemistry of the carbon-transition metal double and triple bond: Annual survey covering the year 2018
JW Herndon - Coordination Chemistry Reviews, 2019 - Elsevier
This is a review of papers published in the year 2018 that focus on the synthesis, reactivity,
or properties of compounds containing a carbon-transition metal double or triple bond …
or properties of compounds containing a carbon-transition metal double or triple bond …
Dimerization and cyclotrimerization of terminal arylalkynes initiated by a phosphine-free ruthenium alkylidene complex
Transformations of alkynes are of great importance in organic synthesis, including formation
of natural compounds. Products of Csingle bondC coupling of terminal alkynes, such as …
of natural compounds. Products of Csingle bondC coupling of terminal alkynes, such as …
Quantum chemical investigation of the degradation of acid orange 7 by different oxidants
Abstract Acid Orange 7 (AO7) is a common azo dye that have found useful application in
textile and other industries. However, its toxic and recalcitrant nature presents significant …
textile and other industries. However, its toxic and recalcitrant nature presents significant …
Mechanism, origin of diastereoselectivity and factors affecting reaction efficiency of serine/threonine ligation: A computational study
Y Xu, C Qi, C Wang - Tetrahedron, 2020 - Elsevier
The mechanism of serine/threonine ligation was investigated by density functional theory.
The reaction sequentially proceeds through imine capture, 5-endo-trig cyclization and [1, 5] …
The reaction sequentially proceeds through imine capture, 5-endo-trig cyclization and [1, 5] …