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Issue 27, 2021
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Tuning the P–C dative/covalent bond formation in R3P–C60 complexes by changing the R group

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Abstract

The PC 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.

Graphical abstract: Tuning the P–C dative/covalent bond formation in R3P–C60 complexes by changing the R group

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Supplementary files

Article information


Submitted
04 Jan 2021
Accepted
23 Feb 2021
First published
23 Feb 2021

Chem. Commun., 2021,57, 3363-3366
Article type
Communication

Tuning the P–C dative/covalent bond formation in R3P–C60 complexes by changing the R group

R. Lo, D. Manna and P. Hobza, Chem. Commun., 2021, 57, 3363
DOI: 10.1039/D1CC00038A

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