A Quantitative Molecular Orbital Perspective of the Chalcogen Bond
Abstract Invited for this month's cover are the groups of Prof. Dr. Teodorico C. Ramalho (Federal University of Lavras and University Hradec Kralove) and Prof. Dr. F. Matthias Bickelhaupt (Vrije Universiteit Amsterdam and Radboud University). The cover picture shows the key message of their wor...
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| Format: | Article |
| Language: | English |
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Wiley-VCH
2021-04-01
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| Series: | ChemistryOpen |
| Online Access: | https://doi.org/10.1002/open.202100066 |
| _version_ | 1818972502440804352 |
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| author | Lucas deAzevedo Santos Dr. Stephanie C. C. van derLubbe Dr. Trevor A. Hamlin Teodorico C. Ramalho Prof. Dr. F. Matthias Bickelhaupt |
| author_facet | Lucas deAzevedo Santos Dr. Stephanie C. C. van derLubbe Dr. Trevor A. Hamlin Teodorico C. Ramalho Prof. Dr. F. Matthias Bickelhaupt |
| author_sort | Lucas deAzevedo Santos |
| collection | DOAJ |
| description | Abstract Invited for this month's cover are the groups of Prof. Dr. Teodorico C. Ramalho (Federal University of Lavras and University Hradec Kralove) and Prof. Dr. F. Matthias Bickelhaupt (Vrije Universiteit Amsterdam and Radboud University). The cover picture shows the key message of their work, that is, the covalency of the chalcogen bonds, in an elegantly simple and attractive manner. To that end, the chalcogen bonds are represented by schematic 3D structures of the bond donor D2Ch and the bond acceptor A–, and their attractive interaction in green. Then, a colorful molecular orbital (MO) diagram where the HOMO–LUMO mixing is represented by the mixing of red (HOMO) and blue (LUMO) into purple (MO) is presented. Read the full text of their Full Paper at 10.1002/open.202000323. |
| first_indexed | 2024-12-20T15:09:17Z |
| format | Article |
| id | doaj.art-d3dd528750e344588a29c894e2ce2ef3 |
| institution | Directory Open Access Journal |
| issn | 2191-1363 |
| language | English |
| last_indexed | 2024-12-20T15:09:17Z |
| publishDate | 2021-04-01 |
| publisher | Wiley-VCH |
| record_format | Article |
| series | ChemistryOpen |
| spelling | doaj.art-d3dd528750e344588a29c894e2ce2ef32022-12-21T19:36:23ZengWiley-VCHChemistryOpen2191-13632021-04-0110439039010.1002/open.202100066A Quantitative Molecular Orbital Perspective of the Chalcogen BondLucas deAzevedo Santos0Dr. Stephanie C. C. van derLubbe1Dr. Trevor A. Hamlin2Teodorico C. Ramalho3Prof. Dr. F. Matthias Bickelhaupt4Department of Theoretical Chemistry, Amsterdam Institute for Molecular and Life Sciences (AIMMS), Amsterdam Center for Multiscale Modeling (ACMM) Vrije Universiteit Amsterdam De Boelelaan 1083 1081 HV Amsterdam The NetherlandsDepartment of Theoretical Chemistry, Amsterdam Institute for Molecular and Life Sciences (AIMMS), Amsterdam Center for Multiscale Modeling (ACMM) Vrije Universiteit Amsterdam De Boelelaan 1083 1081 HV Amsterdam The NetherlandsDepartment of Theoretical Chemistry, Amsterdam Institute for Molecular and Life Sciences (AIMMS), Amsterdam Center for Multiscale Modeling (ACMM) Vrije Universiteit Amsterdam De Boelelaan 1083 1081 HV Amsterdam The NetherlandsDepartment of Chemistry, Institute of Natural Sciences Federal University of Lavras CEP 37200-900 Lavras-MG BrazilDepartment of Theoretical Chemistry, Amsterdam Institute for Molecular and Life Sciences (AIMMS), Amsterdam Center for Multiscale Modeling (ACMM) Vrije Universiteit Amsterdam De Boelelaan 1083 1081 HV Amsterdam The NetherlandsAbstract Invited for this month's cover are the groups of Prof. Dr. Teodorico C. Ramalho (Federal University of Lavras and University Hradec Kralove) and Prof. Dr. F. Matthias Bickelhaupt (Vrije Universiteit Amsterdam and Radboud University). The cover picture shows the key message of their work, that is, the covalency of the chalcogen bonds, in an elegantly simple and attractive manner. To that end, the chalcogen bonds are represented by schematic 3D structures of the bond donor D2Ch and the bond acceptor A–, and their attractive interaction in green. Then, a colorful molecular orbital (MO) diagram where the HOMO–LUMO mixing is represented by the mixing of red (HOMO) and blue (LUMO) into purple (MO) is presented. Read the full text of their Full Paper at 10.1002/open.202000323.https://doi.org/10.1002/open.202100066 |
| spellingShingle | Lucas deAzevedo Santos Dr. Stephanie C. C. van derLubbe Dr. Trevor A. Hamlin Teodorico C. Ramalho Prof. Dr. F. Matthias Bickelhaupt A Quantitative Molecular Orbital Perspective of the Chalcogen Bond ChemistryOpen |
| title | A Quantitative Molecular Orbital Perspective of the Chalcogen Bond |
| title_full | A Quantitative Molecular Orbital Perspective of the Chalcogen Bond |
| title_fullStr | A Quantitative Molecular Orbital Perspective of the Chalcogen Bond |
| title_full_unstemmed | A Quantitative Molecular Orbital Perspective of the Chalcogen Bond |
| title_short | A Quantitative Molecular Orbital Perspective of the Chalcogen Bond |
| title_sort | quantitative molecular orbital perspective of the chalcogen bond |
| url | https://doi.org/10.1002/open.202100066 |
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