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Impact of dielectric constant of solvent on the formation of transition metal-ammine complexes
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SYSNO ASEP 0576277 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Impact of dielectric constant of solvent on the formation of transition metal-ammine complexes Author(s) Manna, Debashree (UOCHB-X) ORCID
Lo, Rabindranath (UOCHB-X) ORCID, RID
Miriyala, Vijay Madhav (UOCHB-X) ORCID
Nachtigallová, Dana (UOCHB-X) RID, ORCID
Trávníček, Z. (CZ)
Hobza, Pavel (UOCHB-X) RID, ORCIDSource Title Journal of Computational Chemistry. - : Wiley - ISSN 0192-8651
Roč. 45, č. 4 (2024), s. 204-209Number of pages 6 s. Language eng - English Country US - United States Keywords ammine complexes ; charge transfer ; COSMO ; dative bond ; dielectric constant ; solvation energy ; transition metals OECD category Inorganic and nuclear chemistry R&D Projects GX19-27454X GA ČR - Czech Science Foundation (CSF) Method of publishing Open access Institutional support UOCHB-X - RVO:61388963 UT WOS 001070770000001 EID SCOPUS 85172667457 DOI https://doi.org/10.1002/jcc.27230 Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2025 Electronic address https://doi.org/10.1002/jcc.27230
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