The X-ray constrained wavefunction of the [Mn(CO)4{(C6H5)2P-S-C(Br2)-P(C6H5)2}]Br complex: a theoretical and experimental study of dihalogen bonds and other noncovalent interactions
| Autor: | Mario Ceroni, Juan F. Van der Maelen, Javier Ruiz |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
chemistry.chemical_classification
Electron density Density gradient Atoms in molecules Metals and Alloys Atomic and Molecular Physics and Optics Electron localization function Electronic Optical and Magnetic Materials chemistry Chemical physics Intramolecular force Materials Chemistry Non-covalent interactions Wave function Quantum |
| Zdroj: | Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials. 76:802-814 |
| ISSN: | 2052-5206 |
| Popis: | The synthesis and X-ray structure determination of the [Mn(CO)4{(C6H5)2P-S-C(Br2)-P(C6H5)2}]Br complex (1) are described. The C—Br...Br dihalogen bond present in1has been characterized by means of topological studies of the electron density. Both the quantum theory of atoms in molecules and the electron localization function approaches have been applied to several theoretically calculated wavefunctions as well as to an X-ray constrained wavefunction. In addition, a number of theoretical techniques, such as the source function, the reduced density gradient method and the interacting quantum atoms approach, among others, have been used to analyse the dihalogen bond as well as several intramolecular interactions of the type C—H...Br—C which have also been detected in1. The results show clearly that while bonding in the latter interactions are dominated by electrostatic components, the former has a high degree of covalency. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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