Počet záznamů: 1
Impact of dielectric constant of solvent on the formation of transition metal-ammine complexes
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SYSNO ASEP 0576277 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Impact of dielectric constant of solvent on the formation of transition metal-ammine complexes Tvůrce(i) Manna, Debashree (UOCHB-X)
Lo, Rabindranath (UOCHB-X) ORCID, RID
Miriyala, Vijay Madhav (UOCHB-X)
Nachtigallová, Dana (UOCHB-X) RID, ORCID
Trávníček, Z. (CZ)
Hobza, Pavel (UOCHB-X) RID, ORCIDZdroj.dok. Journal of Computational Chemistry. - : Wiley - ISSN 0192-8651
Roč. 45, č. 4 (2024), s. 204-209Poč.str. 6 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova ammine complexes ; charge transfer ; COSMO ; dative bond ; dielectric constant ; solvation energy ; transition metals Obor OECD Inorganic and nuclear chemistry CEP GX19-27454X GA ČR - Grantová agentura ČR Způsob publikování Open access Institucionální podpora UOCHB-X - RVO:61388963 UT WOS 001070770000001 EID SCOPUS 85172667457 DOI 10.1002/jcc.27230 Anotace 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. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Rok sběru 2025 Elektronická adresa https://doi.org/10.1002/jcc.27230
Počet záznamů: 1