Abstract:
:When acids are supplied with an excess electron (or placed in an Ar or the more polarizable N2 matrix) in the presence of species such as NH3, the formation of ion-pairs is a likely outcome. Using density functional theory and first-principles calculations, however, we show that, without supplying an external electron or an electric field, or introducing photo-excitation and -ionization, a single molecule of HCl or HBr in the presence of a single molecule of water inside a C70 fullerene cage is susceptible to cleavage of the σ-bond of the Brønsted-Lowry acid into X- and H+ ions, with concomitant transfer of the proton along the reaction coordinate. This leads to the formation of an X-···+HOH2 (X = Cl, Br) conjugate acid-base ion-pair, similar to the structure in water of a Zundel ion. This process is unlikely to occur in other fullerene derivatives in the presence of H2O without significantly affecting the geometry of the carbon cage, suggesting that the interior of C70 is an ideal catalytic platform for proton transfer reactions and the design of related novel materials. By contrast, when a single molecule of HF is reacted with a single molecule of H2O inside the C70 cage, partial proton transfers from HF to H2O is an immediate consequence, as recently observed experimentally. The geometrical, energetic, electron density, orbital, optoelectronic and vibrational characteristics supporting these observations are presented. In contrast with the views that have been advanced in several recent studies, we show that the encaged species experiences significant non-covalent interaction with the interior of the cage. We also show that the inability of current experiments to detect many infrared active vibrational bands of the endo species in these systems is likely to be a consequence of the substantial electrostatic screening effect of the cage.
journal_name
Sci Repjournal_title
Scientific reportsauthors
Varadwaj PR,Varadwaj A,Marques HMdoi
10.1038/s41598-019-46725-4subject
Has Abstractpub_date
2019-07-23 00:00:00pages
10650issue
1issn
2045-2322pii
10.1038/s41598-019-46725-4journal_volume
9pub_type
杂志文章abstract::Rheumatoid Arthritis (RA) is a chronic inflammatory disorder where incidence and severity of myocardial infarction are increased. Data on the incidence and outcome of stroke are conflicting. Thus, we investigated outcome after Ischemia/Reperfusion (I/R) brain injury in a mouse model of RA and assessed for the role of ...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-019-38670-z
更新日期:2019-02-18 00:00:00
abstract::Phosphopantetheinyl transferases (PPTases) play essential roles in both primary metabolisms and secondary metabolisms via post-translational modification of acyl carrier proteins (ACPs) and peptidyl carrier proteins (PCPs). In this study, an industrial FK506 producing strain Streptomyces tsukubaensis L19, together wit...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep24255
更新日期:2016-04-07 00:00:00
abstract::Pore network modeling (PNM) has been widely investigated in the study of multiphase transport in porous media due to its high computational efficiency. The advantage of PNM is achieved in part at the cost of using simplified geometrical elements. Therefore, the validation of pore network modeling needs further verific...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-020-74581-0
更新日期:2020-11-30 00:00:00
abstract::Turner syndrome (TS) is characterized by the partial or complete loss of one sex chromosome and results in growth failure, gonadal insufficiency and cardiac anomalies. Treatment with growth hormone (GH) during childhood has indisputable benefits when taking into account the low stature of TS women. Medical records and...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-019-52332-0
更新日期:2019-11-04 00:00:00
abstract::Although it is known that malaria parasites proliferate in the midgut of mosquito vector, their detailed behaviors, from gamete maturation to formation of next generation sporozoite, have not been fully understood at cellular or molecular level. This is mainly attributed to technical difficulties of dissection and who...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-019-38529-3
更新日期:2019-02-11 00:00:00
abstract::BNip1, which functions as a t-SNARE component of the syntaxin18 complex, is localized on the ER membrane and regulates retrograde transport from Golgi to the ER. BNip1 also has a BH3 domain, which generally releases pro-apoptotic proteins from Bcl2-mediated inhibition. Previously we reported that retinal photoreceptor...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-020-74360-x
更新日期:2020-10-15 00:00:00
abstract::Translesion synthesis (TLS) is the mechanism by which DNA polymerases replicate through unrepaired DNA lesions. TLS is activated by monoubiquitination of the homotrimeric proliferating cell nuclear antigen (PCNA) at lysine-164, followed by the switch from replicative to specialized polymerases at DNA damage sites. Pol...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep15759
更新日期:2015-10-27 00:00:00
abstract::Eucalyptus globulus is an aromatic medicinal plant which known for its 1,8-cineole main pharmacological constituent exhibits as natural analgesic agent. Eucalyptus globulus-loaded micellar nanoparticle was developed via spontaneous emulsification technique and further evaluation for its analgesic efficacy study, in vi...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-019-50134-y
更新日期:2019-09-23 00:00:00
abstract::SNPs may restrict cell detoxification activity and be a potential risk factor for cancer chemosensitivity. We evaluated the predictive value of these polymorphisms on the sensitivity of bladder cancer patients to epirubicin and mitomycin chemotherapy instillation as well as their toxicities. SNPs were analyzed by TaqM...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep14000
更新日期:2015-09-10 00:00:00
abstract::Enterovirus A71 (EV-A71), which belongs to the family Picornaviridae, can invade the central nervous system (CNS) and cause severe CNS complications or death. The EV-A71 antigen has been detected in the neurons in the brains of humans who died from EV-A71 infection. However, the effect of EV-A71 infection on human neu...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-020-71970-3
更新日期:2020-09-17 00:00:00
abstract::P-type doping in high Al-content AlGaN alloys is a main challenge for realizing AlGaN-based deep ultraviolet optoelectronics devices. According to the first-principles calculations, Mg activation energy may be reduced so that a high hole concentration can be obtained by introducing nanoscale (AlN)5/(GaN)1 superlattice...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep44223
更新日期:2017-03-14 00:00:00
abstract::Short-term prospective studies have suggested that pulmonary tuberculosis (TB) preludes permanent loss of lean tissue and fat mass even when TB treatment is effective. The aim of this study was to estimate the risk of sarcopenia and osteoporosis among Korean male TB survivors. Data of the population-based, Korea Natio...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-017-12419-y
更新日期:2017-10-13 00:00:00
abstract::East Asian summer monsoon (EASM)-driven rapid hydroclimatic variation is a crucial factor with major socioeconomic impacts. Nevertheless, decadal- to centennial-scale EASM variability over the last two millennia is still poorly understood. Pollen-based quantitative annual precipitation (PqPann) and annual precipitatio...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-020-74994-x
更新日期:2020-10-20 00:00:00
abstract::Chronic obstructive pulmonary disease (COPD) is caused by chronic inflammation. Many inflammatory mediators induce the low grade systemic inflammation of COPD. Haptoglobin (Hp) is synthesized in the liver and by lung epithelial and alveolar macrophage cells. However, associations of the serum concentration and phenoty...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-018-37406-9
更新日期:2019-01-17 00:00:00
abstract::L-selectin on T-cells is best known as an adhesion molecule that supports recruitment of blood-borne naïve and central memory cells into lymph nodes. Proteolytic shedding of the ectodomain is thought to redirect activated T-cells from lymph nodes to sites of infection. However, we have shown that activated T-cells re-...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-019-41811-z
更新日期:2019-04-02 00:00:00
abstract::Coherent B2-ordered NiAl-type precipitates have been used to reinforce solid-solution body-centered-cubic iron for high-temperature application in fossil-energy power plants. In this study, we investigate the stability of nano-sized precipitates in a NiAl-strengthened ferritic alloy at 700-950 °C using ultra-small ang...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep16081
更新日期:2015-11-05 00:00:00
abstract::The conservation of plant and animal genetic heritage is not a purpose in itself, but it represents the sine qua non condition for practicing a sustainable agriculture and to ensure nutrition and food security on long-term. Our research focused on identifying the areas with the richest genetic diversity of vegetables ...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-020-75413-x
更新日期:2020-10-28 00:00:00
abstract::NANOG is a master regulator of embryonic stem cell pluripotency, found to be frequently aberrantly expressed in a variety of cancers, including laryngeal carcinomas. This study investigates for the first time the role of NANOG expression in early stages of laryngeal tumourigenesis and its potential utility as cancer r...
journal_title:Scientific reports
pub_type: 杂志文章,多中心研究
doi:10.1038/s41598-017-11709-9
更新日期:2017-09-11 00:00:00
abstract::We have developed sensitive detection of cancer biomarker vascular endothelial growth factor (VEGF) using the p-n heterojunction comprised of p-type BiOI nanoflakes (NFs) array and n-type TiO2 nanotubes (NTs) array. Due to the unique arrayed structure and the synergy effect of photoelectrochemistry in the formed p-n j...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep04426
更新日期:2014-03-21 00:00:00
abstract::Hyperactivity of signal transducer and activity of transcription 3 (STAT3) plays a crucial role in melanoma invasion and metastasis. Gene therapy applying siRNA targeting STAT3 is a potential therapeutic strategy for melanoma. In this article, we first fabricated safe and novel dissolving microneedles (MNs) for topica...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-018-19463-2
更新日期:2018-01-18 00:00:00
abstract::GDP-mannose pyrophosphorylase (GMP) catalyzed the formation of GDP-mannose, which serves as a donor for the biosynthesis of mannose-containing polysaccharides. In this study, three GMP genes from Dendrobium officinale (i.e., DoGMPs) were cloned and analyzed. The putative 1000 bp upstream regulatory region of these DoG...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep41010
更新日期:2017-02-08 00:00:00
abstract::Through the use of the technique of time-of-flight mass spectroscopy, we obtain strong-field ionization yields for randomly oriented 1,2-dichloroethylene (1,2-DCE) (C2H2Cl2) and 2-butene (C4H8). We are interested in studying the effect of conformal structure in strong-field ionization and, in particular, the role of m...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep42149
更新日期:2017-02-10 00:00:00
abstract::Solid oxide fuel cells (SOFC) are the cleanest, most efficient, and cost-effective option for direct conversion to electricity of a wide variety of fuels. While significant progress has been made in anode materials with enhanced tolerance to coking and contaminant poisoning, cathodic polarization still contributes con...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep02426
更新日期:2013-01-01 00:00:00
abstract::The temperate bamboos (tribe Arundinarieae, Poaceae) are strongly supported as monophyly in recent molecular studies, but taxonomic delineation and phylogenetic relationships within the tribe lack resolution. Here, we sampled 39 species (36 temperate bamboos and 3 outgroups) for restriction-site associated DNA sequenc...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-017-11367-x
更新日期:2017-09-14 00:00:00
abstract::Immune-evasion and immune checkpoints are promising new therapeutic targets for several cancer entities. In ovarian cancer, the clinical role of programmed cell death receptor ligand 1 (PD-L1) expression as mechanism to escape immune recognition has not been clarified yet. We analyzed PD-L1 expression of primary ovari...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep42929
更新日期:2017-03-07 00:00:00
abstract::As an important method for building blocks synthesis, whole cell biocatalysis is hindered by some shortcomings such as unpredictability of reactions, utilization of opportunistic pathogen, and side reactions. Due to its biological and extensively studied genetic background, Pseudomonas putida KT2440 is viewed as a pro...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep06939
更新日期:2014-11-06 00:00:00
abstract::Cellular reprogramming involves profound alterations in genome-wide gene expression that is precisely controlled by a hypothetical epigenetic code. Small molecules have been shown to artificially induce epigenetic modifications in a sequence independent manner. Recently, we showed that specific DNA binding hairpin pyr...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep00544
更新日期:2012-01-01 00:00:00
abstract::Generation of multiple genomic alterations is currently a time consuming process. Here, a method was established that enables highly efficient and simultaneous deletion of multiple genes in Escherichia coli. A temperature sensitive plasmid containing arabinose inducible lambda Red recombineering genes and a rhamnose i...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep17874
更新日期:2015-12-08 00:00:00
abstract::The brown alga Fucus vesiculosus is a keystone marine species, which is subject to heavy surface colonisation. This study was designed to analyse the surface epibiome of F. vesiculosus in conjunction with the composition and spatial distribution of its surface metabolome. The amplicon sequencing, SEM and CARD-FISH ima...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-018-37914-8
更新日期:2019-01-31 00:00:00
abstract::Tsunamis can propagate thousands of kilometres across the ocean. Precise calculations of arrival times are essential for reliable early warning systems, determination of source and earth properties using the inverse problem, and time series modulation due to frequency dependency of phase speed. Far field observatories...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-019-52475-0
更新日期:2019-11-14 00:00:00