Computational Organic Chemistry: The Frontier for Understanding and Designing Bioorthogonal Cycloadditions.
Bioorthogonal
Click chemistry
Computational chemistry
Density functional theory
Organic chemistry
Journal
Topics in current chemistry (Cham)
ISSN: 2364-8961
Titre abrégé: Top Curr Chem (Cham)
Pays: Switzerland
ID NLM: 101691301
Informations de publication
Date de publication:
10 May 2024
10 May 2024
Historique:
received:
08
11
2023
accepted:
06
04
2024
medline:
10
5
2024
pubmed:
10
5
2024
entrez:
10
5
2024
Statut:
epublish
Résumé
Computational organic chemistry has become a valuable tool in the field of bioorthogonal chemistry, offering insights and aiding in the progression of this branch of chemistry. In this review, I present an overview of computational work in this field, including an exploration of both the primary computational analysis methods used and their application in the main areas of bioorthogonal chemistry: (3 + 2) and [4 + 2] cycloadditions. In the context of (3 + 2) cycloadditions, detailed studies of electronic effects have informed the evolution of cycloalkyne/1,3-dipole cycloadditions. Through computational techniques, researchers have found ways to adjust the electronic structure via hyperconjugation to enhance reactions without compromising stability. For [4 + 2] cycloadditions, methods such as distortion/interaction analysis and energy decomposition analysis have been beneficial, leading to the development of bioorthogonal reactants with improved reactivity and the creation of orthogonal reaction pairs. To conclude, I touch upon the emerging fields of cheminformatics and machine learning, which promise to play a role in future reaction discovery and optimization.
Identifiants
pubmed: 38727989
doi: 10.1007/s41061-024-00461-0
pii: 10.1007/s41061-024-00461-0
doi:
Types de publication
Journal Article
Review
Langues
eng
Sous-ensembles de citation
IM
Pagination
17Subventions
Organisme : Austrian Science Fund
ID : ESP 2
Informations de copyright
© 2024. The Author(s).
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