Detalhe da pesquisa
1.
H2 Cleavage by Frustrated Lewis Pairs Characterized by the Energy Decomposition Analysis of Transition States: An Alternative to the Electron Transfer and Electric Field Models.
J Phys Chem A
; 122(36): 7202-7211, 2018 Sep 13.
Artigo
Inglês
| MEDLINE | ID: mdl-30107109
2.
Structurally Flexible Oxocarbenium/Borohydride Ion Pair: Dynamics of Hydride Transfer on the Background of Conformational Roaming.
J Phys Chem A
; 122(23): 5098-5106, 2018 Jun 14.
Artigo
Inglês
| MEDLINE | ID: mdl-29812938
3.
Surprisingly Flexible Oxonium/Borohydride Ion Pair Configurations.
J Phys Chem A
; 122(15): 3713-3727, 2018 Apr 19.
Artigo
Inglês
| MEDLINE | ID: mdl-29589923
4.
Theory-Based Extension of the Catalyst Scope in the Base-Catalyzed Hydrogenation of Ketones: RCOOH-Catalyzed Hydrogenation of Carbonyl Compounds with H2 Involving a Proton Shuttle.
Chemistry
; 23(72): 18193-18202, 2017 Dec 22.
Artigo
Inglês
| MEDLINE | ID: mdl-28981175
5.
Carbonyl Activation by Borane Lewis Acid Complexation: Transition States of H2 Splitting at the Activated Carbonyl Carbon Atom in a Lewis Basic Solvent and the Proton-Transfer Dynamics of the Boroalkoxide Intermediate.
Chemistry
; 23(38): 9098-9113, 2017 Jul 06.
Artigo
Inglês
| MEDLINE | ID: mdl-28475817
6.
Computational Elucidation of a Role That Brønsted Acidification of the Lewis Acid-Bound Water Might Play in the Hydrogenation of Carbonyl Compounds with H2 in Lewis Basic Solvents.
Chemistry
; 23(48): 11489-11493, 2017 Aug 25.
Artigo
Inglês
| MEDLINE | ID: mdl-28677868
7.
A Prediction of Proton-Catalyzed Hydrogenation of Ketones in Lewis Basic Solvent through Facile Splitting of Hydrogen Molecules.
Chemistry
; 23(5): 1036-1039, 2017 Jan 23.
Artigo
Inglês
| MEDLINE | ID: mdl-27883245
8.
Testing the nature of reaction coordinate describing interaction of H2 with carbonyl carbon, activated by Lewis acid complexation, and the Lewis basic solvent: A Born-Oppenheimer molecular dynamics study with explicit solvent.
J Chem Phys
; 147(9): 094302, 2017 Sep 07.
Artigo
Inglês
| MEDLINE | ID: mdl-28886629
9.
Liberation of H2 from (o-C6H4Me)3P-H(+) + (-)H-B(p-C6F4H)3 ion-pair: A transition-state in the minimum energy path versus the transient species in Born-Oppenheimer molecular dynamics.
J Chem Phys
; 147(1): 014303, 2017 Jul 07.
Artigo
Inglês
| MEDLINE | ID: mdl-28688388
10.
Ab Initio Molecular Dynamics with Explicit Solvent Reveals a Two-Step Pathway in the Frustrated Lewis Pair Reaction.
Chemistry
; 21(49): 17708-20, 2015 Dec 01.
Artigo
Inglês
| MEDLINE | ID: mdl-26524999
11.
Ab initio molecular dynamics study of hydrogen cleavage by a Lewis base [tBu3P] and a Lewis acid [B(C6F5)3] at the mesoscopic level--dynamics in the solute-solvent molecular clusters.
Chemphyschem
; 15(17): 3714-9, 2014 Dec 01.
Artigo
Inglês
| MEDLINE | ID: mdl-25157935
12.
How frustrated Lewis acid/base systems pass through transition-state regions: H2 cleavage by [tBu3P/B(C6F5)3].
Chemphyschem
; 15(14): 2936-44, 2014 Oct 06.
Artigo
Inglês
| MEDLINE | ID: mdl-25111332
13.
Uncovering the role of intra- and intermolecular motion in frustrated Lewis acid/base chemistry: ab initio molecular dynamics study of CO2 binding by phosphorus/boron frustrated Lewis pair [tBu3P/B(C6F5)3].
Inorg Chem
; 53(9): 4598-609, 2014 May 05.
Artigo
Inglês
| MEDLINE | ID: mdl-24735335
14.
Ab initio dynamics trajectory study of the heterolytic cleavage of H2 by a Lewis acid [B(C6F5)3] and a Lewis base [P(tBu)3].
J Chem Phys
; 138(15): 154305, 2013 Apr 21.
Artigo
Inglês
| MEDLINE | ID: mdl-23614421
15.
Toward controlling water oxidation catalysis: tunable activity of ruthenium complexes with axial imidazole/DMSO ligands.
J Am Chem Soc
; 134(45): 18868-80, 2012 Nov 14.
Artigo
Inglês
| MEDLINE | ID: mdl-23062211
16.
CO assistance in ligand exchange of a ruthenium racemization catalyst: identification of an acyl intermediate.
J Am Chem Soc
; 131(27): 9500-1, 2009 Jul 15.
Artigo
Inglês
| MEDLINE | ID: mdl-19534552
17.
On the possibility of conversion of alcohols to ketones and aldehydes by phosphinoboranes R2PBR'R'': a computational study.
Chemistry
; 15(8): 1825-9, 2009.
Artigo
Inglês
| MEDLINE | ID: mdl-19123227
18.
Oxidation of ethers, alcohols, and unfunctionalized hydrocarbons by the methyltrioxorhenium/H2O2 system: a computational study on catalytic C-H bond activation.
Chemistry
; 15(8): 1862-9, 2009.
Artigo
Inglês
| MEDLINE | ID: mdl-19132698
19.
Racemization of alcohols catalyzed by [RuCl(CO)2(eta(5)-pentaphenylcyclopentadienyl)]--mechanistic insights from theoretical modeling.
Chemistry
; 15(21): 5220-9, 2009.
Artigo
Inglês
| MEDLINE | ID: mdl-19396888
20.
Self-adaptable catalysts: substrate-dependent ligand configuration.
J Am Chem Soc
; 130(6): 1845-55, 2008 Feb 13.
Artigo
Inglês
| MEDLINE | ID: mdl-18198867