Application of Multiconfiguration Pair-Density Functional Theory to the Diels–Alder Reaction-Reference-Cited by-同舟云学术

Application of Multiconfiguration Pair-Density Functional Theory to the Diels–Alder Reaction

Published:2022-11-16 Issue:47 Volume:126 Page:8834-8843
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Mitchell Erica C.¹²^ORCID,Scott Thais R.¹,Bao Jie J.¹^ORCID,Truhlar Donald G.¹^ORCID

Affiliation:

1. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota − Twin Cities, Minneapolis, Minnesota 55455-0931, United States

2. Department of Chemistry, University of Georgia, Athens, Georgia 30602, United States

Funder

National Science Foundation

Summer Lando/NSF REU

University of Minnesota?s Summer Undergraduate Research Fellowship in Computational and Theoretical Chemistry

National Science Foundation Graduate Research Fellowship Program

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.2c06433

Reference82 articles.

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2. Quantum Mechanical Methods and the Interpretation and Prediction of Pericyclic Reaction Mechanisms

3. Concerted and stepwise mechanisms in cycloaddition reactions: potential surfaces and isotope effects

4. The Diels–Alder reaction: A powerful tool for the design of drug delivery systems and biomaterials

5. Diels-Alder dimerization of 1,3-butadiene: an ab initio CASSCF study of the concerted and stepwise mechanisms and butadiene-ethylene revisited

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