A Quantitative Molecular Orbital Perspective of the Chalcogen Bond

Lucas de Azevedo Santos; Stephanie C C van der Lubbe; Trevor A Hamlin; Teodorico C Ramalho; F Matthias Bickelhaupt

doi:10.1002/open.202100066

A Quantitative Molecular Orbital Perspective of the Chalcogen Bond

ChemistryOpen. 2021 Apr;10(4):390. doi: 10.1002/open.202100066.

Authors

Lucas de Azevedo Santos^{1

2}, Stephanie C C van der Lubbe¹, Trevor A Hamlin¹, Teodorico C Ramalho^{2

3}, F Matthias Bickelhaupt^{1

4}

Affiliations

¹ Department 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 Netherlands.
² Department of Chemistry, Institute of Natural Sciences, Federal University of Lavras, CEP 37200-900, Lavras-MG, Brazil.
³ Center for Basic and Applied Research, University Hradec Kralove, Hradec Kralove, Czech Republic.
⁴ Institute for Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ, Nijmegen, The Netherlands.

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 D₂ Ch 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.