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

0541711 - ÚOCHB 2022 RIV GB eng J - Journal Article
Lo, Rabindranath - Manna, Debashree - Hobza, Pavel
Tuning the P–C dative/covalent bond formation in R3P–C60 complexes by changing the R group.
Chemical Communications. Roč. 57, č. 27 (2021), s. 3363-3366. ISSN 1359-7345. E-ISSN 1364-548X
R&D Projects: GA ČR(CZ) GX19-27454X
Institutional support: RVO:61388963
Keywords : amines * quantum chemistry * quantum theory
OECD category: Physical chemistry
Impact factor: 6.065, year: 2021
Method of publishing: Limited access
https://doi.org/10.1039/D1CC00038A

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.
Permanent Link: http://hdl.handle.net/11104/0319241