The Impact of the Solvent Dielectric Constant on A←NH3 Dative Bond Depends on the Nature of the Lewis Electron-Pair Systems
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F23%3A00572086" target="_blank" >RIV/61388963:_____/23:00572086 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15640/23:73621736 RIV/61989100:27740/23:10252598
Result on the web
<a href="https://doi.org/10.1002/chem.202300635" target="_blank" >https://doi.org/10.1002/chem.202300635</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/chem.202300635" target="_blank" >10.1002/chem.202300635</a>
Alternative languages
Result language
angličtina
Original language name
The Impact of the Solvent Dielectric Constant on A←NH3 Dative Bond Depends on the Nature of the Lewis Electron-Pair Systems
Original language description
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 H3B←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 H3B←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.
Czech name
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Czech description
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Classification
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
Result continuities
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
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemistry - A European Journal
ISSN
0947-6539
e-ISSN
1521-3765
Volume of the periodical
29
Issue of the periodical within the volume
35
Country of publishing house
DE - GERMANY
Number of pages
4
Pages from-to
e202300635
UT code for WoS article
000980417500001
EID of the result in the Scopus database
2-s2.0-85158040009