Zobrazeno 1 - 10
of 84
pro vyhledávání: '"Aaron M. Appel"'
Publikováno v:
Chemical Reviews. 122:12427-12474
Pendant amines play an invaluable role in chemical reactivity, especially for molecular catalysts based on earth-abundant metals. As inspired by [FeFe]-hydrogenases, which contain a pendant amine positioned for cooperative bifunctionality, synthetic
Autor:
Thilina Gunasekara, Yicheng Tong, Amy L. Speelman, Jeremy D. Erickson, Aaron M. Appel, Michael B. Hall, Eric S. Wiedner
Publikováno v:
ACS Catalysis. 12:2729-2740
Autor:
Amy L. Speelman, James B. Gerken, Spencer P. Heins, Eric S. Wiedner, Shannon S. Stahl, Aaron M. Appel
Publikováno v:
Energy & Environmental Science. 15:4015-4024
Overpotentials are assessed for electrocatalytic oxidation of alcohols using molecular complexes in organic solvents. This work enables meaningful comparison of electrocatalysts across solvents and conditions to establish essential design criteria.
Publikováno v:
Inorganic Chemistry. 60:17132-17140
The free energy for hydride transfer reactions of transition metal hydrides is known to be influenced by solvent effects. The first-row transition metal hydride [HNi(dmpe)2][BF4] (dmpe = 1,2-bis(dimethylphosphino)ethane) has starkly different hydride
Publikováno v:
The Journal of Physical Chemistry A. 125:6600-6610
The catalyzed hydrogenation of CO2 to formate via a triphosphine-ligated Cu(I) was studied computationally at the density functional theory level in the presence of a self-consistent reaction field. Of the four functionals benchmarked, M06 was genera
Publikováno v:
Organometallics. 40:2039-2050
Autor:
Aaron M. Appel, Sharon Hammes-Schiffer, Patrick E. Schneider, Amy L. Speelman, Spencer P. Heins
Publikováno v:
ACS Catalysis. 11:6384-6389
Publikováno v:
Organometallics. 39:3306-3314
The synthesis of heteroleptic [Ni(P2N2)(diphosphine)][BF4]2 complexes and the cleavage of P–C and C–H bonds of the P2N2 ligand in those complexes are reported. The products are five-coordinate comp...
Publikováno v:
The Journal of Physical Chemistry A. 124:6084-6095
A supermolecule-continuum approach with water clusters up to n = 16 H2O molecules has been used to predict the absolute hydration free energies at 298 K (ΔGhyd) of both hydrogen (H•) and hydride (H-) to be 4.6 ± 1 and -78 ± 3 kcal/mol, respectiv
Publikováno v:
The journal of physical chemistry. A. 125(30)
The catalyzed hydrogenation of CO