Adsorption of gaseous NO on the acidic surface Brønsted centers of the strongest known solid acid, H(CHBF), results in formation of the N≡N-OH cation. Its positive charge is localized mainly to the H-atom, which is H-bonded to the CHBF anion forming an asymmetric proton disolvate of the L-HL type, where L = NO and L = CHBF. NO protonation under the same conditions leads to the formation of the highly reactive cation radical NOH˙, which reacts rapidly with an NO molecule according to the equation NOH + NO → [NOH] → NOH + O resulting in the formation of two types of NOH cations: (i) a typical Brønsted superacid, N[triple bond, length as m-dash]N-OH, with a strongly acidic OH group involved in a rather strong H-bond with the anion, and (ii) a typical strong Lewis acid, N[triple bond, length as m-dash]N-OH, with a positive charge localized to the central N atom and ionic interactions with the surrounding anions via the charged central N atom.
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http://dx.doi.org/10.1039/c7cp04474g | DOI Listing |
J Am Chem Soc
January 2025
Department of Chemistry, Brandeis University, 415 South St., Waltham, Massachusetts 02454, United States.
Despite their critical role in context-dependent interactions for protein functions, intrinsically disordered regions (IDRs) are often overlooked for designing peptide assemblies. Here, we exploit IDRs to enable context-dependent heterotypic assemblies of intrinsically disordered peptides, where "context-dependent" refers to assembly behavior driven by interactions with other molecules. By attaching an aromatic segment to oppositely charged intrinsically disordered peptides, we achieve a nanofiber formation.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Department of Chemistry and Biochemistry, The University of Texas at El Paso, El Paso, Texas 79968, United States.
In this work, we describe a computational tool designed to determine the local dielectric constants (ε) of charge-neutral heterogeneous systems by analyzing dipole moment fluctuations from molecular dynamics (MD) trajectories. Unlike conventional methods, our tool can calculate dielectric constants for dynamically evolving selections of molecules within a defined region of space, rather than for fixed sets of molecules. We validated our approach by computing the dielectric constants of TIP3P water nanospheres, achieving results consistent with literature values for bulk water.
View Article and Find Full Text PDFJ Phys Chem B
January 2025
School of the Chemical Science, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India.
The folding of the guanine repetitive region in the telomere unit into G-quadruplex (G4) by drugs has been suggested as an alternative approach for cancer therapy. Hydroxychloroquine (HCQ) and chloroquine (CQ) are two important drugs in the trial stage for cancer. Both drugs can induce the folding of telomere-guanine-rich sequences into G4 even in the absence of salt.
View Article and Find Full Text PDFBackground: Due to its increasing prevalence and suboptimal treatment, non-tuberculous mycobacterial (NTM) infection is an emerging problem in patients with cystic fibrosis (CF). Detailed description of regional NTM prevalence and distribution, and identification of predictors of NTM acquisition in CF are essential to optimise treatment and surveillance guidelines.
Methods: A retrospective, multi-center analysis was conducted between the years 2020 and 2022 on data from 232 adult patients registered in the Hungarian CF Registry in 2022.
Nanoscale
January 2025
Department of Chemistry, Shahid Beheshti University, G. C., 1983963113, Evin, Tehran, Iran.
Metal tellurides, known for their superior electrical conductivity and excellent electrochemical properties, are promising candidates for supercapacitor applications. This study introduces a novel method involving a metal-organic framework hybrid to synthesize CoTe@CoFeTe double-shelled nanocubes. Initially, zeolitic imidazolate framework-67 (ZIF67) and CoFe Prussian blue analog (PBA) nanocubes are synthesized through an anion-exchange reaction with [Fe(CN)] ions.
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