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The Stability of Hydrogen-Bonded Ion-Pair Complex Unexpectedly Increases with Increasing Solvent Polarity
Angewandte Chemie International Edition 2024: Early View
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…
An evolutionary mechanism to assimilate new nutrient sensors into the mTORC1 pathway
Nature Communications 15: 2517 (2024)
Diffusion Analyses along Mean and Gaussian-Curved Membranes with CurD
Journal of Physical Chemistry Letters 15 (11): 3214–3220 (2024)
BODIPY phototether enables oligonucleotide cyclization and subsequent deprotection by tissue-transparent red light
Chemical Communications 2024: Early View
C-3 Steroidal Hemiesters as Inhibitors of 17β-Hydroxysteroid Dehydrogenase Type 10
ACS Omega 9 (10): 12116–12124 (2024)