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136 related items for PubMed ID: 26614330

  • 1. Ab Initio Study of the Diels-Alder Reaction of Cyclopentadiene with Acrolein in a Ionic Liquid by KS-DFT/3D-RISM-KH Theory.
    Chiappe C, Malvaldi M, Pomelli CS.
    J Chem Theory Comput; 2010 Jan 12; 6(1):179-83. PubMed ID: 26614330
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  • 2. Ab initio study of ionic liquids by KS-DFT/3D-RISM-KH theory.
    Malvaldi M, Bruzzone S, Chiappe C, Gusarov S, Kovalenko A.
    J Phys Chem B; 2009 Mar 19; 113(11):3536-42. PubMed ID: 19278268
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  • 4. Theoretical study of salt effects on the Diels-Alder reaction of cyclopentadiene with methyl vinyl ketone using RISM-SCF theory.
    Yoshida N, Tanaka H, Hirata F.
    J Phys Chem B; 2013 Nov 14; 117(45):14115-21. PubMed ID: 24144235
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  • 5. Determination of local effects for chloroaluminate ionic liquids on Diels-Alder reactions.
    Acevedo O.
    J Mol Graph Model; 2009 Sep 14; 28(2):95-101. PubMed ID: 19419891
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  • 6. Elucidation of Rate Variations for a Diels-Alder Reaction in Ionic Liquids from QM/MM Simulations.
    Acevedo O, Jorgensen WL, Evanseck JD.
    J Chem Theory Comput; 2007 Jan 14; 3(1):132-8. PubMed ID: 26627159
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  • 8. Liquid-Crystalline Ionic Liquids as Ordered Reaction Media for the Diels-Alder Reaction.
    Bruce DW, Gao Y, Canongia Lopes JN, Shimizu K, Slattery JM.
    Chemistry; 2016 Nov 02; 22(45):16113-16123. PubMed ID: 27659146
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  • 10. Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers.
    Casanova D, Gusarov S, Kovalenko A, Ziegler T.
    J Chem Theory Comput; 2007 Mar 02; 3(2):458-76. PubMed ID: 26637028
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  • 11. Computational Insights into Endo/Exo Selectivity of the Diels-Alder Reaction in Explicit Solvent at Ab Initio Quantum Mechanical/Molecular Mechanical Level.
    Li P, Liu F, Shao Y, Mei Y.
    J Phys Chem B; 2019 Jun 20; 123(24):5131-5138. PubMed ID: 31140808
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  • 12. Solvent effect on the degree of (a)synchronicity in polar Diels-Alder reactions from the perspective of the reaction force constant analysis.
    Yepes D, Martínez-Araya JI, Jaque P.
    J Mol Model; 2017 Dec 29; 24(1):33. PubMed ID: 29288466
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  • 14. A computational study of the Diels-Alder reaction of ethyl-S-lactyl acrylate and cyclopentadiene. Origins of stereoselectivity.
    Bakalova SM, Santos AG.
    J Org Chem; 2004 Nov 26; 69(24):8475-81. PubMed ID: 15549823
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  • 15. A rationalization of the solvent effect on the Diels-Alder reaction in ionic liquids using multiparameter linear solvation energy relationships.
    Bini R, Chiappe C, Mestre VL, Pomelli CS, Welton T.
    Org Biomol Chem; 2008 Jul 21; 6(14):2522-9. PubMed ID: 18600273
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  • 16. Ab initio study on SN2 reaction of methyl p-nitrobenzenesulfonate and chloride anion in [mmim][PF6].
    Hayaki S, Kido K, Sato H, Sakaki S.
    Phys Chem Chem Phys; 2010 Feb 28; 12(8):1822-6. PubMed ID: 20145848
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  • 18. (1R)-(+)-camphor and acetone derived alpha'-hydroxy enones in asymmetric Diels-Alder reaction: catalytic activation by Lewis and Brønsted acids, substrate scope, applications in syntheses, and mechanistic studies.
    Bañuelos P, García JM, Gómez-Bengoa E, Herrero A, Odriozola JM, Oiarbide M, Palomo C, Razkin J.
    J Org Chem; 2010 Mar 05; 75(5):1458-73. PubMed ID: 20121243
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