Affiliation:
1. Institute of Organic Chemistry and Biochemistry Czech Academy of Sciences Flemingovo námĕstí 542/2 160 00 Prague Czech Republic
2. Regional Centre of Advanced Technologies and Materials Czech Advanced Technology and Research Institute Palacký University Šlechtitelů 27 779 00 Olomouc Czech Republic
3. IT4Innovations VŠB-Technical University of Ostrava 17. listopadu 2172/15 708 00 Ostrava-Poruba Czech Republic
Abstract
AbstractThe 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 H3B←NH3and {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 H3B←NH3system 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.
Funder
Grantová Agentura České Republiky
Subject
General Chemistry,Catalysis,Organic Chemistry
Cited by
2 articles.
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