Effect of the exchange–correlation functional on the synchronicity/nonsynchronicity in bond formation in Diels–Alder reactions: a reaction force constant analysis-Reference-Cited by-同舟云学术

Effect of the exchange–correlation functional on the synchronicity/nonsynchronicity in bond formation in Diels–Alder reactions: a reaction force constant analysis

Published:2019 Issue:14 Volume:21 Page:7412-7428
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Yepes Diana¹²³⁴⁵^ORCID,Valenzuela Joel¹²³⁴⁵,Martínez-Araya Jorge I.¹²³⁴⁵^ORCID,Pérez Patricia¹²³⁴⁵^ORCID,Jaque Pablo⁶⁷⁸⁴⁵^ORCID

Affiliation:

1. Departamento de Ciencias Químicas

2. Facultad de Ciencias Exactas

3. Universidad Andres Bello

4. Santiago

5. Chile

6. Departamento de Química Orgánica y Fisicoquímica

7. Facultad de Ciencias Químicas y Farmacéuticas

8. Universidad de Chile

Abstract

The performance of 24 KS-DFT-based methods (GGA, MGGA, HGGA, HMGGA, and DHGGA) was assessed, finding that M11 and M06-2X (HMGGA) predicting reliable TS geometries, energetics, and (a)synchronicities in Diels–Alder reactions.

Funder

Fondo Nacional de Desarrollo Científico y Tecnológico

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C8CP02284D

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