Trends in the stability of covalent dative bonds with variable solvent polarity depend on the charge transfer in the Lewis electron-pair system

• DOI: 10.1039/d3cp03445c
• Publication Date: 2023-09-11T16:01:57Z
• Authors: Rabindranath Lo; Debashree Manna; Vijay Madhav Miri...; Dana Nachtigallová; Pavel Hobza
• Keywords: Polarity (international relations); Solvent polarity; Dative case

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