An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation

Energy profiles of seven halogen-bonded complexes were analysed with the topological energy partitioning called Interacting Quantum Atoms (IQA) at MP4(SDQ)/6–31 + G(2d,2p) level of theory. Explicit interatomic electron correlation energies are included in the analysis. Four complexes combine X(2) (X...

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Detalles Bibliográficos
Autores principales: Alkorta, Ibon, Silva, Arnaldo F., Popelier, Paul L. A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7321288/
https://www.ncbi.nlm.nih.gov/pubmed/32526931
http://dx.doi.org/10.3390/molecules25112674

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7321288/
https://www.ncbi.nlm.nih.gov/pubmed/32526931
http://dx.doi.org/10.3390/molecules25112674

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