Mechanistic Investigation of the Generation of a Palladium(0) Catalyst from a Palladium(II) Allyl Complex: A Combined Experimental and DFT Study

2012 ◽  
Vol 31 (17) ◽  
pp. 5975-5978 ◽  
Author(s):  
Daniel Ortiz ◽  
Matthias Blug ◽  
Xavier-Frédéric Le Goff ◽  
Pascal Le Floch ◽  
Nicolas Mézailles ◽  
...  
Keyword(s):  
Dft Study ◽  
Allyl Complex ◽  
Mechanistic Investigation

Asymmetric transfer hydrogenation of imines in water/methanol co-solvent system and mechanistic investigation by DFT study

RSC Advances ◽  
2014 ◽  
Vol 4 (86) ◽  
pp. 46351-46356 ◽  
Author(s):  
Vaishali S. Shende ◽  
Savita K. Shingote ◽  
Sudhindra H. Deshpande ◽  
Nishamol Kuriakose ◽  
Kumar Vanka ◽  
...  
Keyword(s):  
Solvent System ◽  
Hydrogen Donor ◽  
Transfer Hydrogenation ◽  
Dft Study ◽  
Asymmetric Transfer Hydrogenation ◽  
Mechanistic Investigation

Asymmetric transfer hydrogenation of various cyclic imines proceeded efficiently with H2O/MeOH (1 : 1, v/v) co-solvent media in 20 min with excellent yields and enantioselectivities by using Rh–TsDPEN catalyst and HCOONa as a hydrogen donor.

Mechanistic investigation of the cis/trans isomerization of 2-butene on Pt(111): DFT study of the influence of the hydrogen coverage

2014 ◽  
Vol 311 ◽  
pp. 190-198 ◽  
Author(s):  
Jinyu Li ◽  
Paul Fleurat-Lessard ◽  
Francisco Zaera ◽  
Françoise Delbecq
Keyword(s):  
Dft Study ◽  
Trans Isomerization ◽  
Mechanistic Investigation

ChemInform Abstract: Asymmetric Transfer Hydrogenation of Imines in Water/Methanol Co-Solvent System and Mechanistic Investigation by DFT Study.

ChemInform ◽  
2015 ◽  
Vol 46 (14) ◽  
pp. no-no
Author(s):  
Vaishali S. Shende ◽  
Savita K. Shingote ◽  
Sudhindra H. Deshpande ◽  
Nishamol Kuriakose ◽  
Kumar Vanka ◽  
...  
Keyword(s):  
Solvent System ◽  
Transfer Hydrogenation ◽  
Dft Study ◽  
Asymmetric Transfer Hydrogenation ◽  
Mechanistic Investigation

scholarly journals Theoretical mechanistic investigation of zinc(ii) catalyzed oxidation of alcohols to aldehydes and esters

RSC Advances ◽  
2016 ◽  
Vol 6 (38) ◽  
pp. 31876-31883 ◽  
Author(s):  
Riffat Un Nisa ◽  
Tariq Mahmood ◽  
Ralf Ludwig ◽  
Khurshid Ayub
Keyword(s):  
Dft Study ◽  
Mechanistic Investigation ◽  
Oxidation Of Alcohols ◽  
Benzylic Alcohol ◽  
Inner Sphere ◽  
Catalyzed Oxidation ◽  
Sphere Mechanism

Theoretical mechanistic (DFT) study of the Zn(ii) catalyzed oxidation of benzylic alcohol to aldehyde and esters with H2O2 oxidant is supportive to intermediate sphere mechanism over inner sphere mechanism.

Mechanistic investigation of superelectrophilic activation of 1,1′-bi-2-naphthols in the presence of aluminum halides

2019 ◽  
Vol 17 (16) ◽  
pp. 3971-3977 ◽  
Author(s):  
Zhongwei Zhu ◽  
Alexander M. Genaev ◽  
George E. Salnikov ◽  
Konstantin Yu. Koltunov
Keyword(s):  
Dft Study ◽  
Mechanistic Investigation ◽  
Principal Possibility ◽  
Aluminum Halides

On the basis of a combined experimental and theoretical (DFT) study, the principal possibility and also the main restrictions for the selective modification of BINOLs via the superelectrophilic activation approach are shown.

scholarly journals Mechanistic Investigation on Hydrocyanation of Butadiene: A DFT Study

Catalysts ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 818
Author(s):  
Kaikai Liu ◽  
Shuai Zhang ◽  
Minghan Han
Keyword(s):  
Transition States ◽  
Reductive Elimination ◽  
Dft Study ◽  
Hydrocyanic Acid ◽  
Bite Angle ◽  
Rate Determining Step ◽  
Mechanistic Investigation ◽  
Rate Determining Steps

The nickel-catalyzed addition of Hydrocyanic acid (HCN) to butadiene usually leads to a mixture of the branched 2-methyl-3-butenenitrile (2M3BN) and the linear 3-pentenenitrile (3PN) with a 30:70 ratio by employing mono-dentate phosphites, while a 97% selectivity to 3PN is obtained using a 1,4-bis(diphenyphosphino)butane (dppb) ligand and Ni(COD)2 (1,5-Cyclooctadiene) as catalysts. To explain this phenomenon, a reasonable mechanism of the hydrocyanation, involving the cyano (CN) migration (for 3PN) and the methylallyl rotation (for 2M3BN) pathways, is proposed. The key intermediates and the rate-determining steps in the pathways have been illustrated. The methylallyl rearrangement is the rate-determining step in the formation of 3PN while the reductive elimination governs the reaction to 2M3BN, which is subsequently isomerized to 3PN. Moreover, the opposite changes of the bite angle of the intermediates and transition states explain how the reactions proceed in two different directions.

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