Impact of dielectric constant of solvent on the formation of transition metal-ammine complexes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F24%3A00576277" target="_blank" >RIV/61388963:_____/24:00576277 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15640/24:73621737 RIV/61989100:27740/24:10253094
Result on the web
<a href="https://doi.org/10.1002/jcc.27230" target="_blank" >https://doi.org/10.1002/jcc.27230</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/jcc.27230" target="_blank" >10.1002/jcc.27230</a>
Alternative languages
Result language
angličtina
Original language name
Impact of dielectric constant of solvent on the formation of transition metal-ammine complexes
Original language description
The DFT-level computational investigations into Gibbs free energies (ΔG) demonstrate that as the dielectric constant of the solvent increases, the stabilities of [M(NH3)n]2+/3+ (n = 4, 6, M = selected 3d transition metals) complexes decrease. However, there is no observed correlation between the stability of the complex and the solvent donor number. Analysis of the charge transfer and Wiberg bond indices indicates a dative-bond character in all the complexes. The solvent effect assessed through solvation energy is determined by the change in the solvent accessible surface area (SASA) and the change in the charge distribution that occurs during complex formation. It has been observed that the SASA and charge transfer are different in the different coordination numbers, resulting in a variation in the solvent effect on complex stability in different solvents. This ultimately leads to a change between the relative stability of complexes with different coordination numbers while increasing the solvent polarity for a few complexes. Moreover, the findings indicate a direct relationship between ΔΔG (∆Gsolvent-∆Ggas) and ΔEsolv, which enables the computation of ΔG for the compounds in a particular solvent using only ΔGgas and ΔEsolv. This approach is less computationally expensive.
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
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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
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Computational Chemistry
ISSN
0192-8651
e-ISSN
1096-987X
Volume of the periodical
45
Issue of the periodical within the volume
4
Country of publishing house
US - UNITED STATES
Number of pages
6
Pages from-to
204-209
UT code for WoS article
001070770000001
EID of the result in the Scopus database
2-s2.0-85172667457