The role of synergic interaction in transition state formation for the aldol reaction on a metal oxide catalyst: a DFT investigation

2015 ◽  
Vol 17 (35) ◽  
pp. 22529-22532 ◽  
Author(s):  
Wei An
Keyword(s):  
Metal Oxide ◽  
Transition State ◽  
State Formation ◽  
Oxide Catalyst ◽  
Aldol Reaction ◽  
Membered Ring ◽  
Metal Oxide Catalyst ◽  
Ring Transition State

This contribution highlights an eight-membered ring transition state for the aldol reaction of propanal on O-terminated ZrO2(111) and CeO2(111) surfaces.

An Alternate Energy-Conserved Pathway for the Morita-Baylis-Hillman (MBH) Reaction

2020 ◽  
Author(s):  
Veejendra Yadav
Keyword(s):  
Proton Transfer ◽  
Transition State ◽  
Lower Energy ◽  
Aldol Reaction ◽  
Membered Ring ◽  
Ammonium Ion ◽  
Alternate Energy ◽  
Ring Transition State ◽  
Mbh Reaction

An new overall lower energy pathway for the amine-catalysed Morita-Baylis-Hillman reaction is proposed from computations at the M06-2X/6-311++G(d,p) level. The pathway involves proton-transfer from the ammonium ion to the alkoxide formed from the aldol reaction through a seven-membered ring transition state (TS) structure followed by highly exothermic Hofmann<i> </i>elimination through a five-membered ring TS structure to form the product and also release the catalyst to carry on with the process all over again.

An Alternate Energy-Conserved Pathway for the Morita-Baylis-Hillman (MBH) Reaction

2020 ◽  
Author(s):  
Veejendra Yadav
Keyword(s):  
Proton Transfer ◽  
Transition State ◽  
Lower Energy ◽  
Aldol Reaction ◽  
Membered Ring ◽  
Ammonium Ion ◽  
Alternate Energy ◽  
Ring Transition State ◽  
Mbh Reaction

An new overall lower energy pathway for the amine-catalysed Morita-Baylis-Hillman reaction is proposed from computations at the M06-2X/6-311++G(d,p) level. The pathway involves proton-transfer from the ammonium ion to the alkoxide formed from the aldol reaction through a seven-membered ring transition state (TS) structure followed by highly exothermic Hofmann<i> </i>elimination through a five-membered ring TS structure to form the product and also release the catalyst to carry on with the process all over again.

Role of cerium dopants in MoVNbO multi-metal oxide catalyst for selective oxidation of ethane☆

2021 ◽  
Author(s):  
Baohua Liu ◽  
Liang Yan ◽  
Huahua Zhao ◽  
Jian Yang ◽  
Jun Zhao ◽  
...  
Keyword(s):  
Metal Oxide ◽  
Selective Oxidation ◽  
Oxide Catalyst ◽  
Metal Oxide Catalyst

scholarly journals An Alternate Energy-Conserved Pathway for the Morita-Baylis-Hillman (MBH) Reaction

2020 ◽  
Author(s):  
Veejendra Yadav
Keyword(s):  
Proton Transfer ◽  
Transition State ◽  
Lower Energy ◽  
Aldol Reaction ◽  
Membered Ring ◽  
Ammonium Ion ◽  
Alternate Energy ◽  
Ring Transition State ◽  
Mbh Reaction

An new overall lower energy pathway for the amine-catalysed Morita-Baylis-Hillman reaction is proposed from computations at the M06-2X/6-311++G(d,p) level. The pathway involves proton-transfer from the ammonium ion to the alkoxide formed from the aldol reaction through a seven-membered ring transition state (TS) structure followed by highly exothermic Hofmann<i> </i>elimination through a five-membered ring TS structure to form the product and also release the catalyst to carry on with the process all over again.

Catalytic ozonation of NH4+-N in wastewater over composite metal oxide catalyst

2020 ◽  
Author(s):  
Caiqing He ◽  
Yunnen Chen ◽  
Lin Guo ◽  
Ruoyu Yin ◽  
Tingsheng Qiu
Keyword(s):  
Metal Oxide ◽  
Oxide Catalyst ◽  
Catalytic Ozonation ◽  
Metal Oxide Catalyst
Sign in / Sign up

Export Citation Format

Share Document