The Origin of the σ‐Hole in Halogen Atoms: a Valence Bond Perspective
Abstract A detailed Valence Bond‐Spin Coupled analysis of a series of halogenated molecules is here reported, allowing to get a rigorous ab initio demonstration of the qualitative models previously proposed to explain the origin of halogen bonding. The concepts of σ‐hole and negative belt observed a...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Wiley-VCH
2020-04-01
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| Series: | ChemistryOpen |
| Subjects: | |
| Online Access: | https://doi.org/10.1002/open.202000062 |
| _version_ | 1819052590179024896 |
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| author | Dr. Davide Franchini Dr. Alessandra Forni Dr. Alessandro Genoni Prof. Stefano Pieraccini Dr. Enrico Gandini Prof. Maurizio Sironi |
| author_facet | Dr. Davide Franchini Dr. Alessandra Forni Dr. Alessandro Genoni Prof. Stefano Pieraccini Dr. Enrico Gandini Prof. Maurizio Sironi |
| author_sort | Dr. Davide Franchini |
| collection | DOAJ |
| description | Abstract A detailed Valence Bond‐Spin Coupled analysis of a series of halogenated molecules is here reported, allowing to get a rigorous ab initio demonstration of the qualitative models previously proposed to explain the origin of halogen bonding. The concepts of σ‐hole and negative belt observed around the halogen atoms in the electrostatic potential maps are here interpreted by analysis of the relevant Spin Coupled orbitals. |
| first_indexed | 2024-12-21T12:22:15Z |
| format | Article |
| id | doaj.art-387024ba834a40db9c1058a162dff353 |
| institution | Directory Open Access Journal |
| issn | 2191-1363 |
| language | English |
| last_indexed | 2024-12-21T12:22:15Z |
| publishDate | 2020-04-01 |
| publisher | Wiley-VCH |
| record_format | Article |
| series | ChemistryOpen |
| spelling | doaj.art-387024ba834a40db9c1058a162dff3532022-12-21T19:04:17ZengWiley-VCHChemistryOpen2191-13632020-04-019444545010.1002/open.202000062The Origin of the σ‐Hole in Halogen Atoms: a Valence Bond PerspectiveDr. Davide Franchini0Dr. Alessandra Forni1Dr. Alessandro Genoni2Prof. Stefano Pieraccini3Dr. Enrico Gandini4Prof. Maurizio Sironi5Department of Chemistry Università degli Studi di Milano and INSTM RU via Golgi 19 20133 Milano ItalySCITEC-CNR via Golgi 19 20133 Milano ItalyUniversité de Lorraine and CNRS Laboratoire de Physique et Chimie Théoriques (LPCT) UMR CNRS 7019 1 Boulevard Arago Metz 57078 FranceDepartment of Chemistry Università degli Studi di Milano and INSTM RU via Golgi 19 20133 Milano ItalyDepartment of Chemistry Università degli Studi di Milano and INSTM RU via Golgi 19 20133 Milano ItalyDepartment of Chemistry Università degli Studi di Milano and INSTM RU via Golgi 19 20133 Milano ItalyAbstract A detailed Valence Bond‐Spin Coupled analysis of a series of halogenated molecules is here reported, allowing to get a rigorous ab initio demonstration of the qualitative models previously proposed to explain the origin of halogen bonding. The concepts of σ‐hole and negative belt observed around the halogen atoms in the electrostatic potential maps are here interpreted by analysis of the relevant Spin Coupled orbitals.https://doi.org/10.1002/open.202000062halogen bondingvalence bond theoryspin-coupled methodintermolecular interactionsquantum mechanics |
| spellingShingle | Dr. Davide Franchini Dr. Alessandra Forni Dr. Alessandro Genoni Prof. Stefano Pieraccini Dr. Enrico Gandini Prof. Maurizio Sironi The Origin of the σ‐Hole in Halogen Atoms: a Valence Bond Perspective ChemistryOpen halogen bonding valence bond theory spin-coupled method intermolecular interactions quantum mechanics |
| title | The Origin of the σ‐Hole in Halogen Atoms: a Valence Bond Perspective |
| title_full | The Origin of the σ‐Hole in Halogen Atoms: a Valence Bond Perspective |
| title_fullStr | The Origin of the σ‐Hole in Halogen Atoms: a Valence Bond Perspective |
| title_full_unstemmed | The Origin of the σ‐Hole in Halogen Atoms: a Valence Bond Perspective |
| title_short | The Origin of the σ‐Hole in Halogen Atoms: a Valence Bond Perspective |
| title_sort | origin of the σ hole in halogen atoms a valence bond perspective |
| topic | halogen bonding valence bond theory spin-coupled method intermolecular interactions quantum mechanics |
| url | https://doi.org/10.1002/open.202000062 |
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