Matches in SemOpenAlex for { <https://semopenalex.org/work/W1144162231> ?p ?o ?g. }
- W1144162231 endingPage "1496" @default.
- W1144162231 startingPage "1486" @default.
- W1144162231 abstract "We investigate several representative density functional theory approaches for the calculation of relative activation energies and free energies of a set of model pericyclic reactions, some of which have been studied experimentally. In particular, we use a standard hybrid functional (B3LYP), the same hybrid functional augmented with a basis set superposition error and dispersion correction, a meta-hybrid functional developed to treat transition states and weak interactions (M06-2X), and the recently implemented random phase approximation (RPA) based on Kohn-Sham orbitals from conventional density functional theory by Furche and co-workers. We apply these methods to calculate relative activation energies and estimated free energies for the amide acetal Claisen rearrangement. We focus on relative activation energies to assess the effects of steric and weak interactions in the various methods and compare with experiment where possible. We also discuss the advantages of using this set of reactions as a test bed for the comparison of treatments of weak interactions. We conclude that all methods yield similar trends in relative reactivity, but the RPA yields results in best agreement with the experimental values." @default.
- W1144162231 created "2016-06-24" @default.
- W1144162231 creator A5022914732 @default.
- W1144162231 creator A5023716830 @default.
- W1144162231 creator A5033412937 @default.
- W1144162231 creator A5059903006 @default.
- W1144162231 creator A5087336406 @default.
- W1144162231 creator A5015973219 @default.
- W1144162231 date "2015-09-01" @default.
- W1144162231 modified "2023-09-26" @default.
- W1144162231 title "Comparison of Relative Activation Energies Obtained by Density Functional Theory and the Random Phase Approximation for Several Claisen Rearrangements" @default.
- W1144162231 cites W1593362918 @default.
- W1144162231 cites W1971063822 @default.
- W1144162231 cites W1971275758 @default.
- W1144162231 cites W1976294475 @default.
- W1144162231 cites W1976741239 @default.
- W1144162231 cites W1977411821 @default.
- W1144162231 cites W1979965731 @default.
- W1144162231 cites W1981353016 @default.
- W1144162231 cites W1981368803 @default.
- W1144162231 cites W1982062653 @default.
- W1144162231 cites W1982356449 @default.
- W1144162231 cites W1984318783 @default.
- W1144162231 cites W1992387414 @default.
- W1144162231 cites W1994372519 @default.
- W1144162231 cites W1994567136 @default.
- W1144162231 cites W2000576171 @default.
- W1144162231 cites W2003202768 @default.
- W1144162231 cites W2003286577 @default.
- W1144162231 cites W2004333877 @default.
- W1144162231 cites W2007016642 @default.
- W1144162231 cites W2007268645 @default.
- W1144162231 cites W2007704449 @default.
- W1144162231 cites W2008146632 @default.
- W1144162231 cites W2012129602 @default.
- W1144162231 cites W2015358981 @default.
- W1144162231 cites W2015600899 @default.
- W1144162231 cites W2018953911 @default.
- W1144162231 cites W2020056288 @default.
- W1144162231 cites W2023075769 @default.
- W1144162231 cites W2023271753 @default.
- W1144162231 cites W2024168171 @default.
- W1144162231 cites W2025495088 @default.
- W1144162231 cites W2026347204 @default.
- W1144162231 cites W2028117546 @default.
- W1144162231 cites W2029099783 @default.
- W1144162231 cites W2029926198 @default.
- W1144162231 cites W2030094393 @default.
- W1144162231 cites W2030673025 @default.
- W1144162231 cites W2030966569 @default.
- W1144162231 cites W2032719166 @default.
- W1144162231 cites W2033807019 @default.
- W1144162231 cites W2039601216 @default.
- W1144162231 cites W2040195084 @default.
- W1144162231 cites W2040230919 @default.
- W1144162231 cites W2045095586 @default.
- W1144162231 cites W2046412723 @default.
- W1144162231 cites W2046577164 @default.
- W1144162231 cites W2052766668 @default.
- W1144162231 cites W2058719927 @default.
- W1144162231 cites W2059818362 @default.
- W1144162231 cites W2062606596 @default.
- W1144162231 cites W2063966085 @default.
- W1144162231 cites W2064152154 @default.
- W1144162231 cites W2066600700 @default.
- W1144162231 cites W2067804932 @default.
- W1144162231 cites W2068479188 @default.
- W1144162231 cites W2069006374 @default.
- W1144162231 cites W2075711588 @default.
- W1144162231 cites W2078082523 @default.
- W1144162231 cites W2079473982 @default.
- W1144162231 cites W2079935930 @default.
- W1144162231 cites W2082155154 @default.
- W1144162231 cites W2082680372 @default.
- W1144162231 cites W2085336624 @default.
- W1144162231 cites W2086505034 @default.
- W1144162231 cites W2099629334 @default.
- W1144162231 cites W2104904880 @default.
- W1144162231 cites W2143981217 @default.
- W1144162231 cites W2148941593 @default.
- W1144162231 cites W2150195378 @default.
- W1144162231 cites W2150202960 @default.
- W1144162231 cites W2150697053 @default.
- W1144162231 cites W2171445884 @default.
- W1144162231 cites W2791641970 @default.
- W1144162231 cites W2950656254 @default.
- W1144162231 cites W3099264176 @default.
- W1144162231 cites W4236922098 @default.
- W1144162231 cites W4239485549 @default.
- W1144162231 cites W4240035468 @default.
- W1144162231 cites W4361807724 @default.
- W1144162231 doi "https://doi.org/10.1021/acs.jpcb.5b06646" @default.
- W1144162231 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26308793" @default.
- W1144162231 hasPublicationYear "2015" @default.
- W1144162231 type Work @default.
- W1144162231 sameAs 1144162231 @default.
- W1144162231 citedByCount "9" @default.
- W1144162231 countsByYear W11441622312017 @default.