ArticleChemphyschem : a European journal of chemical physics and physical chemistry2022
Efficient and Accurate Description of Diels-Alder Reactions Using Density Functional Theory.
Article in Chemphyschem : a European journal of chemical physics and physical chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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7 citing papers in PubMed.
- Interaction of Polymer of Intrinsic Microporosity PIM‑1 with Explosive Analytes at the Molecular Level: Combined Experiment and Computational Modeling.The journal of physical chemistry. C, Nanomaterials and interfaces · 2026Article
- Accessing trifluoromethylated SuFEx-able pyrazoleRSC advances · 2025Article
- Development of a Vinylated Cyclic Allene: A Fleeting Strained Diene for the Diels-Alder Reaction.Angewandte Chemie (International ed. in English) · 2025Article
- Stereoelectronic Effect of Protecting Groups on the Stability of Galactosyl Donor Intermediates.Molecules (Basel, Switzerland) · 2025Article
- Exploring chemical reactivity through a combined conceptual DFT and ELF topology approach.Journal of molecular modeling · 2024Article
- Asymmetric Synthesis of Nidulalin A and Nidulaxanthone A: Selective Carbonyl Desaturation Using an Oxoammonium Salt.Journal of the American Chemical Society · 2024Article
- Efficient and Accurate Description of Diels-Alder Reactions Using Density Functional Theory.Chemphyschem : a European journal of chemical physics and physical chemistry · 2022Article
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Authors and funding
4 authors.
Funding
Abstract
Modeling chemical reactions using Quantum Chemistry is a widely used predictive strategy capable to complement experiments in order to understand the intrinsic mechanisms guiding the chemicals towards the most favorable reaction products. However, at this purpose, it is mandatory to use reliable and computationally tractable theoretical methods. In this work, we focus on six Diels-Alder reactions of increasing complexity and perform an extensive benchmark of middle- to low-cost computational approaches to predict the characteristic reactions energy barriers. We found that Density Functional Theory, using the ωB97XD, LC-ωPBE, CAM-B3LYP, M11 and MN12SX functionals, with empirical dispersion corrections coupled to an affordable 6-31G basis set, provides quality results for this class of reactions, at a small computational effort. Such efficient and reliable simulation protocol opens perspectives for hybrid QM/MM molecular dynamics simulations of Diels-Alder reactions including explicit solvation.
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