This paper reports a density functional theory study of 3d transition-metal methoxide complexes with potentially redox-noninnocent pincer supporting ligands for methane C–H bond activation to form methanol (L<sub><i>n</i></sub>M-OMe + CH<sub>4</sub> → L<sub><i>n</i></sub>M–Me + CH<sub>3</sub>OH). The three types of tridentate pincer ligands [terpyridine (NNN), bis(2-pyridyl)phenyl-<i>C</i>,<i>N</i>,<i>N</i>′ (NCN), and 2,6-bis(2-phenyl)pyridine-<i>N</i>,<i>C</i>,<i>C</i>′ (CNC)] and different first-row transition metals (M = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) are used to elucidate the reaction mechanism as well as the effect of the metal identity on the thermodynamics and kinetics of a methane activation reaction. Spin-density analysis ...
The mechanism of ligated-transition-metal- [MH<sup>+</sup> (M = Os, Ir, and Pt)] catalyzed methane a...
Mechanistic aspects of the C–H bond activation of methane by metal-carbide cations MC+ of the 3d tra...
The chemical inertness of C(sp<sup>3</sup>)–H bonds has made their functionalization difficult, esp...
This paper reports a density functional theory study of 3d transition-metal methoxide complexes with...
Second- and third-row (typically precious metals) transition metal complexes are known to possess ce...
Density functional theory is used to analyze methane C–H activation by neutral and cationic nickel–m...
The C–H bond activation of methane using <sup>Ph,Me</sup>PDI–M≡N [<sup>Ph,Me</sup>PDI = 2,6-(PhNCMe...
The coordination of methane, the first step in methane activation, to coordinately unsaturated first...
Methane and dinitrogen are abundant precursors to numerous valuable chemicals such as methanol and a...
Reductive functionalization of methyl ligands by 3d metal catalysts and two possible side reactions ...
Our country continues to demand clean renewable energy to meet the growing energy needs of our time....
Direct conversion of methane to methanol can significantly boost the economic value of shale gas uti...
There is a high demand for the development of processes for the conversion of ubiquitous molecules i...
Density functional theory, augmented by multiconfiguration SCF (MCSCF) simulations, was used to unde...
As fossil fuel resources become more and more scarce, attention has been turned to alternative sourc...
The mechanism of ligated-transition-metal- [MH<sup>+</sup> (M = Os, Ir, and Pt)] catalyzed methane a...
Mechanistic aspects of the C–H bond activation of methane by metal-carbide cations MC+ of the 3d tra...
The chemical inertness of C(sp<sup>3</sup>)–H bonds has made their functionalization difficult, esp...
This paper reports a density functional theory study of 3d transition-metal methoxide complexes with...
Second- and third-row (typically precious metals) transition metal complexes are known to possess ce...
Density functional theory is used to analyze methane C–H activation by neutral and cationic nickel–m...
The C–H bond activation of methane using <sup>Ph,Me</sup>PDI–M≡N [<sup>Ph,Me</sup>PDI = 2,6-(PhNCMe...
The coordination of methane, the first step in methane activation, to coordinately unsaturated first...
Methane and dinitrogen are abundant precursors to numerous valuable chemicals such as methanol and a...
Reductive functionalization of methyl ligands by 3d metal catalysts and two possible side reactions ...
Our country continues to demand clean renewable energy to meet the growing energy needs of our time....
Direct conversion of methane to methanol can significantly boost the economic value of shale gas uti...
There is a high demand for the development of processes for the conversion of ubiquitous molecules i...
Density functional theory, augmented by multiconfiguration SCF (MCSCF) simulations, was used to unde...
As fossil fuel resources become more and more scarce, attention has been turned to alternative sourc...
The mechanism of ligated-transition-metal- [MH<sup>+</sup> (M = Os, Ir, and Pt)] catalyzed methane a...
Mechanistic aspects of the C–H bond activation of methane by metal-carbide cations MC+ of the 3d tra...
The chemical inertness of C(sp<sup>3</sup>)–H bonds has made their functionalization difficult, esp...