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Trends in the stability of covalent dative bonds with variable solvent polarity depend on the charge transfer in the Lewis electron-pair system
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SYSNO ASEP 0576124 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Trends in the stability of covalent dative bonds with variable solvent polarity depend on the charge transfer in the Lewis electron-pair system Author(s) Lo, Rabindranath (UOCHB-X) ORCID, RID
Manna, Debashree (UOCHB-X)
Miriyala, Vijay Madhav (UOCHB-X)
Nachtigallová, Dana (UOCHB-X) RID, ORCID
Hobza, Pavel (UOCHB-X) RID, ORCIDSource Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 25, č. 38 (2023), s. 25961-25964Number of pages 4 s. Language eng - English Country GB - United Kingdom Keywords covalent dative bonds ; stability ; explicit and implicit solvent models ; solvent polarity ; solvation energy OECD category Inorganic and nuclear chemistry R&D Projects GX19-27454X GA ČR - Czech Science Foundation (CSF) Method of publishing Open access Institutional support UOCHB-X - RVO:61388963 UT WOS 001067478800001 EID SCOPUS 85172865744 DOI 10.1039/d3cp03445c Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2024 Electronic address https://doi.org/10.1039/D3CP03445C
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