Catalytic stereoselective [2,3]-rearrangement reactions [PDF]
, 2015 The authors thank the Royal Society for a University Research Fellowship (A.D.S.), the European Research Council under the European Union’s Seventh Framework Programme (FP7/2007-20013) ERC Grant Agreement No.
Kasten, Kevin +4 more
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Development of Novel Density Functionals for Thermochemical Kinetics
, 2004 A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for transition state ...
Boese, A. Daniel, Martin, Jan M. L.
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Synthetic utility and reactivity of N-alkynylazoles [PDF]
, 2015 textThe chemistry of N-alkynylazoles is a newly emerging area of chemistry with particular interest in heterocycle synthesis. Synthetic preparations of this class of molecule have shown an increasing presence in literature, however, the synthetic ...
Gilbreath, Bradford Lynd
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Dynamic correlation diagrams for sigmatropic reactions based on orbital phase conservation theory [PDF]
, 2017 Hiroyuki Nohira, Toshiyuki Nohira
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Synthesis of Substituted 1-Thiocyanatobutadienes and their Application in a Diels-Alder /[3,3] Sigmatropic Rearrangement Tandem Reaction [PDF]
, 2018 Summary.: The retrosynthetic analysis of Ibogamine, a natural psychotropic alkaloid with exceptional anti-addictive properties found in both enantiomeric forms, requires an efficient access to a racemic cyclohexene.
Lanaspèze, Sébastien, Neier, Reinhard
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An MO Calculation of the Reaction Path of a Symmetry-Disfavored 1,3-Sigmatropic Rearrangement [PDF]
, 1977 Tsutomu Minato +3 more
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Three applications of path integrals: equilibrium and kinetic isotope effects, and the temperature dependence of the rate constant of the [1,5] sigmatropic hydrogen shift in (Z)-1,3-pentadiene [PDF]
, 2018 Recent experiments have confirmed the importance of nuclear quantum effects even in large biomolecules at physiological temperature. Here we describe how the path integral formalism can be used to describe rigorously the nuclear quantum effects on ...
Vaníček, Jiří, Zimmermann, Tomáš
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Novel Synthesis and Structures of Tris-Annelated Benzene Donors for the Electron-Density Elucidation of the Classical Mills−Nixon Effect [PDF]
, 1998 A versatile method for the high-yield synthesis of various tris-, bis-, and mono-annelated benzenes (as well as cyclooctatetraene) is based on the Pd-catalyzed coupling of three (or four) ethylenic units comprised of α,β-dibromoalkenes and α‘-alkenyl ...
Kochi, Jay K. +3 more
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