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Trends in the stability of covalent dative bonds with variable solvent polarity depend on the charge transfer in the Lewis electron-pair system
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SYSNO ASEP 0576124 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Trends in the stability of covalent dative bonds with variable solvent polarity depend on the charge transfer in the Lewis electron-pair system Tvůrce(i) Lo, Rabindranath (UOCHB-X) ORCID, RID
Manna, Debashree (UOCHB-X)
Miriyala, Vijay Madhav (UOCHB-X)
Nachtigallová, Dana (UOCHB-X) RID, ORCID
Hobza, Pavel (UOCHB-X) RID, ORCIDZdroj.dok. Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 25, č. 38 (2023), s. 25961-25964Poč.str. 4 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova covalent dative bonds ; stability ; explicit and implicit solvent models ; solvent polarity ; solvation energy 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 001067478800001 EID SCOPUS 85172865744 DOI 10.1039/d3cp03445c Anotace In general, the stability of neutral complexes with dative bonds increases as the polarity of the solvent increases. This is based on the fact that the dipole moment of the complex increases as the charge transferred from the donor to the acceptor increases. As a result, the solvation energy of the complex becomes greater than that of subsystems, causing an increase in the stabilization energy with increasing solvent polarity. Our research confirms this assumption, but only when the charge transfer is sufficiently large. If it is below a certain threshold, the increase in the complex's dipole moment is insufficient to result in a higher solvation energy than subsystems. Thus, the magnitude of the charge transfer in the Lewis electron-pair system determines the stability trends of dative bonds with varying solvent polarity. We used molecular dynamics (MD) simulations based on an explicit solvent model, which is considered more reliable, to verify the results obtained with a continuous solvent model. 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 2024 Elektronická adresa https://doi.org/10.1039/D3CP03445C
Počet záznamů: 1