Benchmarking of DFT methods using experimental free energies and volumes of activation for the cycloaddition of alkynes to cuboidal Mo 3 S 4 clusters-Reference-Cited by-同舟云学术

Benchmarking of DFT methods using experimental free energies and volumes of activation for the cycloaddition of alkynes to cuboidal Mo 3 S 4 clusters

Published:2020-06-25 Issue:19 Volume:120 Page:
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int J Quantum Chem

Author:

Pedrajas Elena¹²,Pino‐Chamorro José A.¹,Ferrer Montserrat³,Fernández‐Trujillo M. Jesús¹,Llusar Rosa²^ORCID,Martínez Manuel³^ORCID,Basallote Manuel G.¹^ORCID,Algarra Andrés G.¹^ORCID

Affiliation:

1. Departamento de Ciencia de los Materiales e Ingeniería Metalúrgica y Química InorgánicaUniversidad de Cádiz Cádiz Spain

2. Departament de Química Física i AnalíticaUniversitat Jaume I Castelló Spain

3. Departament de Química Inorgànica i Orgànica, Secció de Química InorgànicaUniversitat de Barcelona Barcelona Spain

Funder

Ministerio de Economía y Competitividad

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.26353

Reference67 articles.

1. Scope and Challenge of Computational Methods for Studying Mechanism and Reactivity in Homogeneous Catalysis

2. Computational Chemistry: The Fate of Current Methods and Future Challenges

3. Transition Metal Sulfur Chemistry

4. Tri- and tetranuclear molybdenum and tungsten chalcogenide clusters: on the way to new materials and catalysts *

5. A DFT and TD‐DFT Approach to the Understanding of Statistical Kinetics in Substitution Reactions of M 3 Q 4 (M=Mo, W; Q=S, Se) Cuboidal Clusters

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2. Systematic Study of Aromatic‐Ring‐Targeted Cycloadditions of 5‐Hydroxymethylfurfural Platform Chemicals;ChemSusChem;2021-06-28

3. Enantioselective reduction of prochiral ketones promoted by amino amide ruthenium complexes: A DFT study;Journal of Organometallic Chemistry;2021-05