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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F23%3A00576124" target="_blank" >RIV/61388963:_____/23:00576124 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15640/23:73621734 RIV/61989100:27740/23:10253093
Result on the web
<a href="https://doi.org/10.1039/D3CP03445C" target="_blank" >https://doi.org/10.1039/D3CP03445C</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d3cp03445c" target="_blank" >10.1039/d3cp03445c</a>

Result language
angličtina
Original language name
Trends in the stability of covalent dative bonds with variable solvent polarity depend on the charge transfer in the Lewis electron-pair system
Original language description
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.
Czech name
—
Czech description
—

Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10402 - Inorganic and nuclear chemistry

Project
<a href="/en/project/GX19-27454X" target="_blank" >GX19-27454X: Control of electronic properties of metal-containing molecules through their noncovalent interactions with solvents, ligands and 2D nanosystems</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)