Tuning the P–C dative/covalent bond formation in R3P–C60 complexes by changing the R group
| Autor: | Pavel Hobza, Debashree Manna, Rabindranath Lo |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Fullerene
Chemistry Dative case Metals and Alloys General Chemistry Catalysis Surfaces Coatings and Films Electronic Optical and Magnetic Materials Crystallography Covalent bond Group (periodic table) Materials Chemistry Ceramics and Composites Dipolar bond Dispersion (chemistry) Natural bond orbital |
| Zdroj: | Chemical Communications. 57:3363-3366 |
| ISSN: | 1364-548X 1359-7345 |
| DOI: | 10.1039/d1cc00038a |
| Popis: | The P–C dative/covalent bonds formed in R3P–C60 complexes (R = OCH3, N(CH3)2, NC4H8) have been affected by the nature of the R group. The highest stabilisation (18.7 kcal mol−1) has been found in the last system. The contribution of dispersion energies in the stabilisation also varies depending on the R group. The nature of the P→C bond has been characterised using state-of-the-art quantum-chemical techniques including NBO, AIM and ELF. The P→C dative bond is significantly different from the prototype dative bonds appearing in H3N→BH3 as well as in the fullerene – secondary-amine complexes previously studied by us. The findings obtained through electron structure theory have been supported by 10 ps DFT-D MD simulations. |
| Databáze: | OpenAIRE |
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