The Impact of the Solvent Dielectric Constant on AâNH3 Dative Bond Depends on the Nature of the Lewis Electron-Pair Systems.
Chemistry
; 29(35): e202300635, 2023 Jun 22.
Article
en En
| MEDLINE
| ID: mdl-37066846
ABSTRACT
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 BâNH3 and {Znâ(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 BâNH3 system increases with increasing solvent polarity. In contrast, the opposite trend is observed for the positively charged {Znâ(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.
Palabras clave
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Electrones
Idioma:
En
Revista:
Chemistry
Asunto de la revista:
QUIMICA
Año:
2023
Tipo del documento:
Article
País de afiliación:
República Checa