Enantioselective organocatalytic diels-Alder reactions: A density functional theory and kinetic isotope effects study

2011 ◽  
Vol 32 (9) ◽  
pp. 1813-1823 ◽  
Author(s):  
Nasr Y.M. Omar ◽  
Noorsaadah A. Rahman ◽  
Sharifuddin MD Zain
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Diels Alder ◽  
Functional Theory ◽  
Kinetic Isotope

Kinetic Isotope Effects (KIE) and Density Functional Theory (DFT): A Match Made in Heaven?

Synlett ◽  
2015 ◽  
Vol 26 (04) ◽  
pp. 508-513 ◽  
Author(s):  
Peter Fristrup ◽  
Niels Christensen
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Functional Theory ◽  
Kinetic Isotope ◽  
Made In

scholarly journals Density functional theory study of thermodynamic and kinetic isotope effects of H2/D2 dissociative adsorption on transition metals

2018 ◽  
Vol 8 (13) ◽  
pp. 3321-3335 ◽  
Author(s):  
Yunhai Bai ◽  
Benjamin W. J. Chen ◽  
Guowen Peng ◽  
Manos Mavrikakis
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
Active Sites ◽  
Density Functional ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Dissociative Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Kinetic Isotope

Thermodynamic/kinetic isotope effects for H2/D2 dissociative adsorption calculated on metal surfaces offer a means to identify active sites.

A Combined Computational–Experimental Study of the Kinetics of Intramolecular Diels–Alder Reactions in a Series of 1,3,8-Nonatrienes

2015 ◽  
Vol 68 (2) ◽  
pp. 230 ◽  
Author(s):  
William J. Lording ◽  
Alan D. Payne ◽  
Tory N. Cayzer ◽  
Michael S. Sherburn ◽  
Michael N. Paddon-Row
Keyword(s):  
Density Functional ◽  
Isotope Effects ◽  
Activation Parameters ◽  
Kinetic Isotope Effects ◽  
Alder Reaction ◽  
Diels Alder ◽  
Functional Theory ◽  
Kinetic Isotope ◽  
Diels Alder Reaction ◽  
Kinetics Of

Activation enthalpies for a series of five 1,3,8-nonatriene intramolecular Diels–Alder (IMDA) reactions involving substrates 1–5 have been determined experimentally and Singleton’s natural abundance method has been employed to determine kinetic isotope effects in the IMDA reaction of fumarate 3. The activation enthalpies for the IMDA reactions of the systems possessing a –CH2OCH2– diene/dienophile tether are significantly smaller than their counterparts possessing the –CH2OC(=O)– tether. The experimental activation enthalpies have been used to benchmark computed values from four model chemistries, namely two density functional theory functionals, B3LYP and M06-2X, and two generally very accurate composite ab initio wave function methods, CBS-QB3 and G4(MP2). G4(MP2) outperformed the computationally more expensive CBS-QB3 method, but the vastly cheaper M06-2X/6-31G(d)//B3LYP/6-31G(d) method was sufficiently accurate to be the recommended method of choice for calculating activation parameters. Experimental 2H kinetic isotope effects for the IMDA reaction of fumarate 3 confirmed the computational predictions that this Diels–Alder reaction is concerted but asynchronous.

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

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
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