0576124 - ÚOCHB 2024 RIV GB eng J - Journal Article
Lo, Rabindranath - Manna, Debashree - Miriyala, Vijay Madhav - Nachtigallová, Dana - Hobza, Pavel
Trends in the stability of covalent dative bonds with variable solvent polarity depend on the charge transfer in the Lewis electron-pair system.
Physical Chemistry Chemical Physics. Roč. 25, č. 38 (2023), s. 25961-25964. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GX19-27454X
Institutional support: RVO:61388963
Keywords : covalent dative bonds * stability * explicit and implicit solvent models * solvent polarity * solvation energy
OECD category: Inorganic and nuclear chemistry
Impact factor: 2.9, year: 2023
Method of publishing: Open access
https://doi.org/10.1039/D3CP03445C

In general, the stability of neutral complexes with dative bonds increases as the polarity of the solvent increases. This is based on the fact that the dipole moment of the complex increases as the charge transferred from the donor to the acceptor increases. As a result, the solvation energy of the complex becomes greater than that of subsystems, causing an increase in the stabilization energy with increasing solvent polarity. Our research confirms this assumption, but only when the charge transfer is sufficiently large. If it is below a certain threshold, the increase in the complex's dipole moment is insufficient to result in a higher solvation energy than subsystems. Thus, the magnitude of the charge transfer in the Lewis electron-pair system determines the stability trends of dative bonds with varying solvent polarity. We used molecular dynamics (MD) simulations based on an explicit solvent model, which is considered more reliable, to verify the results obtained with a continuous solvent model.
Permanent Link: https://hdl.handle.net/11104/0345725