Derived 4H-pyrazole as a reactive intermediate in the transformation of cyclic malonic hydrazide into 1,5-dichloro-1,4-cyclohexadiene through a Diels–Alder reaction with substituted cyclopropenes. AM1 semiempirical and B3LYP density functional theory studies of the cycloaddition reaction of one pyrazole tautomer with cyclopropene

1998 ◽  
Vol 454 (2-3) ◽  
pp. 117-125 ◽  
Author(s):  
Branko S Jursic
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Cycloaddition Reaction ◽  
Alder Reaction ◽  
Diels Alder ◽  
Reactive Intermediate ◽  
Functional Theory ◽  
Diels Alder Reaction

Reactivity descriptor for the retro Diels–Alder reaction of partially saturated 2-pyrones: DFT study on substituents and solvent effects

RSC Advances ◽  
2016 ◽  
Vol 6 (103) ◽  
pp. 101697-101706 ◽  
Author(s):  
Tuhin S. Khan ◽  
Shelaka Gupta ◽  
Md. Imteyaz Alam ◽  
M. Ali Haider
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Alder Reaction ◽  
Diels Alder ◽  
Polar Solvents ◽  
Functional Theory ◽  
Partially Saturated ◽  
Diels Alder Reaction ◽  
Reactivity Descriptor

​The retro-Diels–Alder (rDA) reaction of partially saturated 2-pyrones were studied using density functional theory (DFT) calculations in polar and non-polar solvents, and fundamental descriptors were proposed to understand the electronic and solvent effect.

Multiple Activation Catalyst for Asymmetric [4+2] Cycloaddition of Aldehydes with Dienes

Synlett ◽  
2021 ◽  
Author(s):  
Takuya Kurahashi ◽  
Seijiro Matsubara ◽  
Rei Tomifuji ◽  
Shunpei Murano ◽  
Satoru Teranishi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Addition Reaction ◽  
Catalyst System ◽  
Alder Reaction ◽  
Diels Alder ◽  
Functional Theory ◽  
Diels Alder Reaction ◽  
Chiral Phosphoric Acid ◽  
High Yields

AbstractThe enantioselective oxa-Diels–Alder reaction of nonactivated substrates by utilizing FeCl3 and a 1,1′-bi-2-naphthol (BINOL) derived chiral phosphoric acid as a multiple activation catalyst is reported. Various oxygen-containing six-membered heterocycles were obtained in high yields and in an enantioselective manner. Density functional theory (DFT) calculations elucidate that both Lewis acidic and Brønsted acidic moieties in the catalyst system synergistically activate two lone pairs of an aldehyde to facilitate enantioselective addition reaction of dienes.

scholarly journals Electron Dynamics with Explicit-Time Density Functional Theory of the [4+2] Diels–Alder Reaction

2020 ◽  
Vol 16 (4) ◽  
pp. 2172-2180
Author(s):  
Angela Acocella ◽  
Tainah D. Marforio ◽  
Matteo Calvaresi ◽  
Andrea Bottoni ◽  
Francesco Zerbetto
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Alder Reaction ◽  
Diels Alder ◽  
Electron Dynamics ◽  
Functional Theory ◽  
Diels Alder Reaction ◽  
Time Density
Sign in / Sign up

Export Citation Format

Share Document