The Impact of the Solvent Dielectric Constant on A←NH3 Dative Bond Depends on the Nature of the Lewis Electron-Pair Systems
Status PubMed-not-MEDLINE Jazyk angličtina Země Německo Médium print-electronic
Typ dokumentu časopisecké články
Grantová podpora
19-27454X
Grantová Agentura České Republiky
PubMed
37066846
DOI
10.1002/chem.202300635
Knihovny.cz E-zdroje
- Klíčová slova
- COSMO, charge transfer, constrained DFT, dative bond, dielectric constant, solvation energy,
- MeSH
- elektrony * MeSH
- rozpouštědla MeSH
- Publikační typ
- časopisecké články MeSH
- Názvy látek
- rozpouštědla MeSH
The present work aims to determine to what extent the value of the dielectric constant of the solvent can influence the dative bond in Lewis electron pair bonding systems. For this purpose, two different systems, namely H3 B←NH3 and {Zn←(NH3 )}2+ , were studied in selected solvents with significantly different dielectric constants. Based on the results from state-of-the-art computational methods using DFT, constrained DFT, energy decomposition analyses, solvent accessible surface area, and charge transfer calculations, we found that the stability of the neutral H3 B←NH3 system increases with increasing solvent polarity. In contrast, the opposite trend is observed for the positively charged {Zn←(NH3 )}2+ . The observed changes are attributed to different charge redistributions in neutral and charged complexes, which are reflected by a different response to the solvent and are quantified by changes in solvation energies.
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