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The Stability of Hydrogen-Bonded Ion-Pair Complex Unexpectedly Increases with Increasing Solvent Polarity
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SYSNO ASEP 0584490 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název The Stability of Hydrogen-Bonded Ion-Pair Complex Unexpectedly Increases with Increasing Solvent Polarity Tvůrce(i) Manna, Debashree (UOCHB-X)
Lo, Rabindranath (UOCHB-X) ORCID, RID
Vacek, Jaroslav (UOCHB-X) RID, ORCID
Miriyala, Vijay Madhav (UOCHB-X)
Bouř, Petr (UOCHB-X) RID, ORCID
Wu, Tao (UOCHB-X) ORCID
Osifová, Zuzana (UOCHB-X)
Nachtigallová, Dana (UOCHB-X) RID, ORCID
Dračínský, Martin (UOCHB-X) RID, ORCID
Hobza, Pavel (UOCHB-X) RID, ORCIDČíslo článku e202403218 Zdroj.dok. Angewandte Chemie - International Edition. - : Wiley - ISSN 1433-7851
Roč. 63, č. 20 (2024)Poč.str. 8 s. Jazyk dok. eng - angličtina Země vyd. DE - Německo Klíč. slova hydrogen bonding ; solvent effect ; NMR ; micro-solvation ; slow-growth dynamics CEP GA22-15374S GA ČR - Grantová agentura ČR Způsob publikování Open access Institucionální podpora UOCHB-X - RVO:61388963 UT WOS 001196429400001 EID SCOPUS 85189449607 DOI 10.1002/anie.202403218 Anotace The generally observed decrease of the electrostatic energy in the complex with increasing solvent polarity has led to the assumption that the stability of the complexes with ion-pair hydrogen bonds decreases with increasing solvent polarity. Besides, the smaller solvent-accessible surface area (SASA) of the complex in comparison with the isolated subsystems results in a smaller solvation energy of the latter, leading to a destabilization of the complex in the solvent compared to the gas phase. In our study, which combines Nuclear Magnetic Resonance, Infrared Spectroscopy experiments, quantum chemical calculations, and molecular dynamics (MD) simulations, we question the general validity of this statement. We demonstrate that the binding free energy of the ion-pair hydrogen-bonded complex between 2-fluoropropionic acid and n-butylamine (CH3CHFCOO- NH3But+) increases with increased solvent polarity. This phenomenon is rationalized by a substantial charge transfer between the subsystems that constitute the ion-pair hydrogen-bonded complex. This unexpected finding introduces a new perspective to our understanding of solvation dynamics, emphasizing the interplay between solvent polarity and molecular stability within hydrogen-bonded systems. 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/anie.202403218
Počet záznamů: 1