scholarly journals Aqueous Diels–Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory

2020 ◽  
Vol 41 (24) ◽  
pp. 2137-2150
Author(s):  
Evan Walter Clark Spotte‐Smith ◽  
Peiyuan Yu ◽  
Samuel M. Blau ◽  
Ravi S. Prasher ◽  
Anubhav Jain
Keyword(s):  
Heat Transfer ◽  
Density Functional Theory ◽  
Density Functional ◽  
Diels Alder ◽  
Functional Theory ◽  
Heat Transfer Fluids

Density Functional Theory Studies of Ruthenium-Catalyzed Bis-Diels−Alder Cycloaddition of 1,5-Cyclooctadiene with Alkynes

2003 ◽  
Vol 22 (26) ◽  
pp. 5478-5484 ◽  
Author(s):  
Xin Huang ◽  
Zhenyang Lin
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Diels Alder ◽  
Functional Theory

Concerted and Diradical Stepwise Mechanisms in the Diels-Alder Reactions of Phosphinine and Phosphinine Sulfide: A DFT Investigation

2008 ◽  
Vol 63 (3) ◽  
pp. 321-330 ◽  
Author(s):  
Raj K. Bansal ◽  
Neelima Gupta ◽  
Surendra K. Kumawat
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Diels Alder ◽  
Dimethyl Acetylenedicarboxylate ◽  
Functional Theory ◽  
Concerted Mechanism ◽  
Density Functional Theory Level ◽  
The Density Functional Theory

Computations of the concerted and diradical stepwise mechanisms of the Diels-Alder (DA) reactions on the >C=P− functionality of phosphinine and phosphinine sulfide with 1,3-butadiene at the density functional theory level B3LYP/6-311++G**//B3LYP/6-31G** give the values of energy of concert as 10.7 and 2.6 kcal mol−1, respectively. Similarly, the DA reaction of dimethyl acetylenedicarboxylate (DMAD) with the −CH=CH−CH=P− moiety of phosphinine or its sulfide has been investigated theoretically at the same level of theory. The results reveal that in the DA reaction of phosphinine, the role of sulfur is to oxidize phosphorus to generate a phosphinine sulfide intermediate, which subsequently undergoes DA reaction with 2,3-dimethylbutadiene or DMAD by a concerted mechanism to afford the respective cycloadducts.

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.

On the Endo/Exo Stereoselectivity of Intramolecular Diels−Alder Reactions of Hexadienylacrylates:  An Interesting Failure of Density Functional Theory

2002 ◽  
Vol 4 (22) ◽  
pp. 3789-3792 ◽  
Author(s):  
Garth A. Jones ◽  
Michael N. Paddon-Row ◽  
Michael S. Sherburn ◽  
Craig I. Turner
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Diels Alder ◽  
Functional Theory

scholarly journals Multiconfiguration pair-density functional theory and its application to the Diels-Alder reaction

2020 ◽  
Author(s):  
Erica Mitchell ◽  
Thais Scott ◽  
Jie J Bao ◽  
Laura Gagliardi ◽  
Donald Truhlar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Alder Reaction ◽  
Diels Alder ◽  
Functional Theory ◽  
Diels Alder Reaction ◽  
Pair Density

scholarly journals Multiconfiguration pair-density functional theory and its application to the Diels-Alder reaction

2020 ◽  
Author(s):  
Erica Mitchell ◽  
Thais Scott ◽  
Jie J Bao ◽  
Laura Gagliardi ◽  
Donald Truhlar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Alder Reaction ◽  
Diels Alder ◽  
Functional Theory ◽  
Diels Alder Reaction ◽  
Pair Density

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.

Sign in / Sign up

Export Citation Format

Share Document