Mechanistic implications of the enantioselective addition of alkylzinc reagents to aldehydes catalyzed by nickel complexes with α-amino amide ligands

2016 ◽  
Vol 14 (47) ◽  
pp. 11125-11136 ◽  
Author(s):  
Jorge Escorihuela ◽  
M. Isabel Burguete ◽  
Gregori Ujaque ◽  
Agustí Lledós ◽  
Santiago V. Luis
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nickel Complexes ◽  
Functional Theory ◽  
Amide Ligands ◽  
Amino Amide ◽  
Enantioselective Addition ◽  
Enantioselective Alkylation ◽  
Amino Amides

The enantioselective alkylation of aldehydes catalysed by nickel(ii)-complexes derived from α-amino amides was studied by means of density functional theory (DFT) and ONIOM (B3LYP:UFF) calculations.

scholarly journals Dual stereocontrolled alkylation of aldehydes with polystyrene-supported nickel complexes derived from α-amino amides

RSC Advances ◽  
2015 ◽  
Vol 5 (19) ◽  
pp. 14653-14662 ◽  
Author(s):  
Jorge Escorihuela ◽  
Belén Altava ◽  
M. Isabel Burguete ◽  
Santiago V. Luis
Keyword(s):  
Nickel Complexes ◽  
Amide Ligands ◽  
Amino Amide ◽  
Enantioselective Addition ◽  
Monolithic Polymers ◽  
Amino Amides

Nickel(ii) complexes derived from α-amino amide ligands anchored to gel-type and monolithic polymers act as efficient catalysts for the enantioselective addition of dialkylzinc reagents to aldehydes.

scholarly journals Antibacterial Activity of Amidodithiophosphonato Nickel(II) Complexes: An Experimental and Theoretical Approach

Molecules ◽  
2020 ◽  
Vol 25 (9) ◽  
pp. 2052 ◽  
Author(s):  
Enrico Podda ◽  
Massimiliano Arca ◽  
Giulia Atzeni ◽  
Simon J. Coles ◽  
Antonella Ibba ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Staphylococcus Aureus ◽  
Antimicrobial Activity ◽  
Antibacterial Activity ◽  
Dft Calculations ◽  
Density Functional ◽  
Bond Cleavage ◽  
Nickel Complexes ◽  
Functional Theory ◽  
Gram Negative

The reactions of 2,4-bis(4-methoxyphenyl)-1,3-dithio-2,4-diphosphetane-2,4-disulfide (Lawesson’s Reagent, LR) with benzylamine (BzNH2) and 4-phenylbutylamine (PhBuNH2) yield benzylammonium P-(4-methoxyphenyl)-N-benzyl-amidodithiophosphonate (BzNH3)(BzNH-adtp) and 4-phenylbutylammonium P-(4-methoxyphenyl)-N-(4-phenylbutyl)-amidodithiophosphonate (PhBuNH3)(PhBuNH-adtp). The relevant nickel complexes [Ni(BzNH-adtp)2] and [Ni(PhBuNH-adtp)2] and the corresponding hydrolysed derivatives (BzNH3)2[Ni(dtp)2] and (PhBuNH3)2[Ni(dtp)2] were prepared and fully characterized. The antimicrobial activity of the aforementioned amidodithiophosphonates against a set of Gram-positive and Gram-negative pathogen bacteria was evaluated, and [Ni(BzNH-adtp)2] and [Ni(PhBuNH-adtp)2] showed antiproliferative activity towards Staphylococcus aureus and Staphylococcus haemolyticus strains. density functional theory (DFT) calculations were performed to shed some light on the activity of reported compounds related to their tendency towards P–N bond cleavage.

scholarly journals Effects of Azido Bridge on Magnetic Properties of Dinuclear Nickel Complexes: Density Functional Theory Studies

2015 ◽  
Vol 31 (6) ◽  
pp. 1086-1092
Author(s):  
BIAN Jiang-Yu ◽  
◽  
YUE Shu-Mei ◽  
ZHANG Min ◽  
ZHANG Jing-Ping ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Nickel Complexes ◽  
Functional Theory

All-zinc coordinated nickel-complexes as molecular mimics for NiZn catalyst surfaces, a density functional theory study

2019 ◽  
Vol 48 (31) ◽  
pp. 11743-11748 ◽  
Author(s):  
Julius Hornung ◽  
Maximilian Muhr ◽  
Christian Gemel ◽  
Roland A. Fischer
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Transition Metal ◽  
Density Functional ◽  
Nickel Complexes ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Catalyst Surfaces

A prospective connection between TM/E (TM = transition metal; E = Al, Ga, Zn) complexes and clusters with the solid-state intermetallic TM/E compounds is presented with respect to the industrially relevant catalytic semihydrogenation of acetylene.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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