proton transfer
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Molecules ◽  
2022 ◽  
Vol 27 (2) ◽  
pp. 516
Author(s):  
You Qian ◽  
Fuchun Gong ◽  
Jiguang Li ◽  
Pan Ma ◽  
Hanming Zhu ◽  
...  

Constructing excited-state intermolecular proton transfer (ESIPT-e) fluorophores represents significant challenges due to the harsh requirement of bearing a proton donor-acceptor (D-A) system and their matching proton donating-accepting ability in the same molecule. Herein, we synthesized a new-type ESIPT-e fluorophor (2-APC) using the “four-component one-pot” reaction. By the installing of a cyano-group on pyridine scaffold, the proton donating ability of -NH2 was greatly enhanced, enabling 2-APC to undergo ESIPT-e process. Surprisingly, 2-APC exhibited dual-emissions in protic solvents ethanol and normal fluorescence in aprotic solvents, which is vastly different from that of conventional ESIPT-a dyes. The ESIPT emission can be obviously suppressed by Fe3+ due to the coordination reaction of Fe3+ with the A-D system in 2-APC. From this basis, a highly sensitive and selective method was established using 2-APC as a fluorescent probe, which offers the sensitive detection of Fe3+ ranging from 0 to 13 μM with the detection limit of 7.5 nM. The recovery study of spiked Fe3+ measured by the probe showed satisfactory results (97.2103.4%) with the reasonable RSD ranging from 3.1 to 3.8%. Moreover, 2-APC can also exhibit aggregation-induced effect in poor solvent or solid-state, eliciting strong red fluorescence. 2-APC was also applied to cell-imaging, exhibiting good cell-permeability, biocompatibility and color rendering. This multi-mode emission of 2-APC is significant departure from that of conventional extended p-conjugated systems and ESIPT dyes based on a flat and rigid molecular design. The “one-pot synthesis” strategy for the construction of ESIPT molecules pioneered a new route to achieve tricolor-emissive fluorophores.


Author(s):  
Shinya Kano ◽  
Harutaka MEKARU

Abstract We study a proton transport on the surface of insulating nanoparticles for humidity sensors. We use the approach to reveal proton transfer mechanisms in humidity sensitive materials. Hydrophilic and hydrophobic ligand-terminated silica nanoparticle films are adopted for evaluating temperature dependence of the ion conductivity. According to the activation energy of the conductivity, we explain the Grotthuss (H+ transfer) and vehicular (H3O+ transfer) mechanisms are mainly dominant on hydrophilic (-OH terminated) and hydrophobic (acrylate terminated) surface of nanoparticles, respectively. This investigation gives us a clue to understand a proton transfer mechanism in solution-processed humidity-sensitive materials such as oxide nanomaterials.


2022 ◽  
Author(s):  
Zihan Ma ◽  
Xiang-Mei Shi ◽  
Shin-ichi Nishimura ◽  
Seongjae Ko ◽  
Masashi Okubo ◽  
...  

Abstract Developing high-power battery chemistry is an urgent task to buffer fluctuating renewable energies and achieve a sustainable and flexible power supply. Owing to the small size of proton and its ultrahigh mobility in water via the Grotthuss mechanism, aqueous proton batteries are an attractive candidate for high-power energy storage devices. Although Grotthuss proton transfer usually occurs in hydrogen-bonded networks of water molecules, in this work, we discover anhydrous Grotthuss-type proton transport in a dense oxide-ion array of solid α-MoO3 even without structural water. The fast proton transfer and accumulation that occurs during (de)intercalation in α-MoO3 is unveiled using both experiments and first-principles calculations. Coupled with a zinc anode and a superconcentrated dual-ion Zn2+/H+ electrolyte, the solid-state anhydrous Grotthuss proton transport mechanism realizes an aqueous MoO3-Zn battery with both high energy and power densities.


Author(s):  
Boris Ucur ◽  
Alan T. Maccarone ◽  
Shane R. Ellis ◽  
Stephen J. Blanksby ◽  
Adam J. Trevitt
Keyword(s):  

Author(s):  
Jiang Bian ◽  
Anthony Cruz ◽  
Gabriel Lopez-Morales ◽  
Anton Kyrylenko ◽  
Donna McGregor ◽  
...  

Histidine (an imidazole-based amino acid) is a promising building block for short aromatic peptides containing a proton donor/acceptor moiety. Previous studies have shown that polyalanine helical peptides substituted at regular intervals with histidine residues exhibit both structural stability as well as high proton affinity and high conductivity. Here, we present first-principle calculations of non-aqueous histidine-containing 310-,  and -helices and show that they are able to form hydrogen-bonded networks mimicking proton wires that have the ability to shuttle protons via the Grotthuss shuttling mechanism. The formation of these wires enhances the stability of the helices, and our structural characterizations confirm that the secondary structures are conserved despite distortions of the backbones. In all cases, the helices exhibit high proton affinity and proton transfer barriers on the order of 1~4 kcal/mol. Zero-point energy calculations suggest that for these systems, ground state vibrational energy can provide enough energy to cross the proton transport energy barrier. Additionally, ab initio molecular dynamics results suggests that the protons are transported unidirectionally through the wire at a rate of approximately 2 Å every 20 fs. These results demonstrate that efficient deprotonation-controlled proton wires can be formed using non-aqueous histidine-containing helical peptides.


2022 ◽  
Vol 11 ◽  
Author(s):  
Juan Li ◽  
Liangjie Lin ◽  
Xuemei Gao ◽  
Shenglei Li ◽  
Jingliang Cheng

ObjectivesTo analyze the value of amide proton transfer (APT) weighted and intravoxel incoherent motion (IVIM) imaging in evaluation of prognostic factors for rectal adenocarcinoma, compared with diffusion weighted imaging (DWI).Materials and MethodsPreoperative pelvic MRI data of 110 patients with surgical pathologically confirmed diagnosis of rectal adenocarcinoma were retrospectively evaluated. All patients underwent high-resolution T2-weighted imaging (T2WI), APT, IVIM, and DWI. Parameters including APT signal intensity (APT SI), pure diffusion coefficient (D), pseudo-diffusion coefficient (D*), perfusion fraction (f), and apparent diffusion coefficient (ADC) were measured in different histopathologic types, grades, stages, and structure invasion statuses. Receiver operating characteristic (ROC) curves were used to evaluate the diagnostic efficacy, and the corresponding area under the curves (AUCs) were calculated.ResultsAPT SI, D and ADC values of rectal mucinous adenocarcinoma (MC) were significantly higher than those of rectal common adenocarcinoma (AC) ([3.192 ± 0.661%] vs. [2.333 ± 0.471%], [1.153 ± 0.238×10-3 mm2/s] vs. [0.792 ± 0.173×10-3 mm2/s], and [1.535 ± 0.203×10-3 mm2/s] vs. [0.986 ± 0.124×10-3 mm2/s], respectively; all P<0.001). In AC group, the APT SI and D values showed significant differences between low- and high-grade tumors ([2.226 ± 0.347%] vs. [2.668 ± 0.638%], and [0.842 ± 0.148×10-3 mm2/s] vs. [0.777 ± 0.178×10-3 mm2/s], respectively, both P<0.05). The D value had significant difference between positive and negative extramural vascular invasion (EMVI) tumors ([0.771 ± 0.175×10-3 mm2/s] vs. [0.858 ± 0.151×10-3 mm2/s], P<0.05). No significant difference of APT SI, D, D*, f or ADC was observed in different T stages, N stages, perineural and lymphovascular invasions (all P>0.05). The ROC curves showed that the AUCs of APT SI, D and ADC values for distinguishing MC from AC were 0.921, 0.893 and 0.995, respectively. The AUCs of APT SI and D values in distinguishing low- from high-grade AC were 0.737 and 0.663, respectively. The AUC of the D value for evaluating EMVI involvement was 0.646.ConclusionAPT and IVIM were helpful to assess the prognostic factors related to rectal adenocarcinoma, including histopathological type, tumor grade and the EMVI status.


2022 ◽  
Author(s):  
Reman Kumar Singh ◽  
Rakesh Pant ◽  
G Naresh Patwari

The ability of phenol to transfer the proton to surrounding ammonia molecules in a phenol-(ammonia)n cluster will depend on the relative orientation of the ammonia molecules and a critical field of about 285 MV cm-1 is essential along the O–H bond for the transfer process. Ab-initio MD simulations reveal that for a spontaneous proton transfer process, the phenol molecule must be embedded in a cluster consisting of at least eight ammonia molecules, even though several local minima with proton transferred can be observed for clusters consisting of 5-7 ammonia molecules. Further, phenol solvated in large clusters of ammonia, the proton transfer is spontaneous with the proton transfer event being instantaneous (about 20-120 fs). These simulations indicate that the rate-determining step for the proton transfer process is the reorganization of the solvent around the OH group and the proton transfer process in phenol-(ammonia)n clusters. The fluctuations in the solvent occur until a particular set of configurations projects the field in excess of critical electric field along the O–H bond which drives the proton transfer process with a respone time of about 70 fs. Further, the proton transfer process follows a curvilinear path which includes the O–H bond elongation and out-of-plane movement of the proton and can be referred to as a “Bend-to-Break” process.


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