Mechanistic Investigation of the Catalytic Decomposition of Ammonia (NH3) on an Fe(100) Surface: A DFT Study

2014 ◽  
Vol 118 (10) ◽  
pp. 5309-5316 ◽  
Author(s):  
Sang Chul Yeo ◽  
Sang Soo Han ◽  
Hyuck Mo Lee
Keyword(s):  
Catalytic Decomposition ◽  
Dft Study ◽  
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.

Sensing and catalytic decomposition of hydrogen peroxide by silicon carbide nanotubes: A DFT study

2015 ◽  
Vol 115 (8) ◽  
pp. 471-476 ◽  
Author(s):  
Roghaye Nurazar ◽  
Zahra Fallah Ebrahimi ◽  
Mehdi D. Esrafili ◽  
Esmail Vessally
Keyword(s):  
Hydrogen Peroxide ◽  
Silicon Carbide ◽  
Catalytic Decomposition ◽  
Dft Study ◽  
Silicon Carbide Nanotubes

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.

Sign in / Sign up

Export Citation Format

Share Document