Understanding Rate Accelerations for Diels−Alder Reactions in Solution Using Enhanced QM/MM Methodology-Reference-Cited by-同舟云学术

Understanding Rate Accelerations for Diels−Alder Reactions in Solution Using Enhanced QM/MM Methodology

Published:2007-06-15 Issue:4 Volume:3 Page:1412-1419
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Acevedo Orlando¹,Jorgensen William L.¹

Affiliation:

1. Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, and Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520-8107

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct700078b

Reference80 articles.

1. QM/MM Simulations for Diels−Alder Reactions in Water: Contribution of Enhanced Hydrogen Bonding at the Transition State to the Solvent Effect

2. The Effect of Solvent on a Lewis Acid Catalyzed Diels−Alder Reaction, Using Computed and Experimental Kinetic Isotope Effects

3. Density Functional Theory Determination of an Axial Gateway To Explain the Rate and Endo Selectivity Enhancement of Diels−Alder Reactions by Bis(oxazoline)-Cu(II)

4. The Origin of the Halogen Effect on Reactivity and Reversibility of Diels–Alder Cycloadditions Involving Furan

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