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Succinate has long been known to be only an intermediate product of the tricarboxylic acid cycle until identified as a natural ligand for SUCNR1 in 2004. SUCNR1 is widely expressed throughout the body, especially in the kidney. Abnormally elevated succinate is associated with many diseases, including obesity, type 2 diabetes, nonalcoholic fatty liver disease, and ischemia injury, but it is not known whether succinate can cause kidney damage. This study showed that succinate induced apparent renal injury after treatment for 12 wk, characterized by a reduction in 24 h urine and the significant detachment of the brush border of proximal tubular epithelial cells, tubular dilation, cast formation, and vacuolar degeneration of tubular cells in succinate-treated mice. Besides, succinate caused tubular epithelial cell apoptosis in kidneys and HK-2 cells. Mechanistically, succinate triggered cell apoptosis via SUCNR1 activation. In addition, succinate upregulated ERK by binding to SUCNR1, and inhibition of ERK using PD98059 abolished the proapoptotic effects of succinate in HK-2 cells. In summary, our study provides the first evidence that succinate acts as a risk factor and contributes to renal injury, and further research is required to discern the pathological effects of succinate on renal functions.

This theoretical study shows the mechanism of MD reaction on Pt1/CeO2(110), Pt7/CeO2(110), and Pt1/Ce1−xO2(110) surfaces and demonstrates that adjusting the loading position of Pt single atoms can effectively improve the catalytic activity.

Prior studies suggest that the cerebellum contributes to the prediction of action sequences as well as the detection of social violations. In this dynamic causal modeling study, we explored the effective connectivity of the cerebellum with the cerebrum in processing social action sequences. A first model aimed to explore functional cerebello-cerebral connectivity when learning trait/stereotype-implying action sequences. We found many significant bidirectional connectivities between mentalizing areas of the cerebellum and the cerebrum including the temporo-parietal junction (TPJ) and medial prefrontal cortex (mPFC). Within the cerebrum, we found significant connectivity between the right TPJ and the mPFC, and between the TPJ bilaterally. A second model aimed to investigate cerebello-cerebral connectivity when conflicting information arises. We found many significant closed loops between the cerebellum and cerebral mentalizing (e.g. dorsal mPFC) and executive control areas (e.g. medial and lateral prefrontal cortices). Additional closed loops were found within the cerebral mentalizing and executive networks. The current results confirm prior research on effective connectivity linking the cerebellum with mentalizing areas in the cerebrum for predicting social sequences, and extend it to cerebral executive areas for social violations. Overall, this study emphasizes the critical role of cerebello-cerebral connectivity in understanding social sequences.

Jackfruit is one of the major tropical fruits, but information on the phytochemicals and biological benefits of its pulp is limited. In this study, the phytochemicals and biological activities including antioxidant, antitumor and anti-inflammatory activities of five jackfruit pulp cultivars (M1, M2, M3, M7 and T5) were comparatively investigated. A total of 11 compounds were identified in all cultivars of jackfruit pulp, among which 4-hydroxybenzoic acid, caffeic acid, ferulic acid and tryptophan N-glucoside were reported for the first time in jackfruit. T5 exhibited the highest total phenolic content (7.69 ± 0.73 mg GAE/g DW), antioxidant capacity (109.8, 96.7 and 207 mg VCE/g DW for DPPH, ABTS and FRAP, respectively), antitumor activity (80.31%) and anti-inflammatory activity (78.44%) among five cultivars. These results can provide a reference for growers to choose jackfruit cultivar and offer an insight into the industrial application of jackfruit pulp derived-products.

The mechanism and regioselectivity of the heterocyclic C-H arylation of benzofuran and benzothiophene catalyzed by Pd(OAc)

Ischemic stroke, the most common type of stroke, can lead to a long-term disability with the limitation of effective therapeutic approaches. Ginsenoside-Rd (G-Rd) has been found as a neuroprotective agent. In order to investigate and discuss the neuroprotective function and underlying mechanism of G-Rd in experimental animal models following cerebral ischemic/reperfusion (I/R) injury, PubMed, Embase, SinoMed, and China National Knowledge Infrastructure were searched from their inception dates to May 2022, with no language restriction. Studies that G-Rd was used to treat cerebral I/R damage in vivo were selected. A total of 18 articles were included in this paper, and it was showed that after cerebral I/R damage, G-Rd administration could significantly attenuate infarct volume (19 studies, SMD = − 1.75 − 2.21 to − 1.30 , P < 0.00001 ). Subgroup analysis concluded that G-Rd at the moderate doses of >10- SMD = − 1.50 − 2.00 to − 1.00 , P < 0.00001 ; higher score means better recovery: 8 studies, SMD = 1.57 0.93 to 2.21 , P < 0.00001 ). In addition, this review suggested that G-Rd in vivo can antagonize the reduced oxidative stress, regulate Ca2+, and inhibit inflammatory, resistance to apoptosis, and antipyroptosis on cerebral I/R damage. Collectively, G-Rd is a promising natural neuroprotective agent on cerebral I/R injury with unique advantages and a clear mechanism of action. More clinical randomized, blind-controlled trials are also needed to confirm the neuroprotective effect of G-Rd on cerebral I/R injury.

The cis–trans isomerization mechanism of azobenzenesulfonamide derivatives on silicon substrates was investigated using DFT. The most favorable cooperative mode of the N2 inversion of the L followed by the N1 inversion of the R was proposed.

A DFT method was employed to investigate the mechanism of hydrogenation of CO2 to methanol catalyzed by Ru pincer complexes. The calculated results indicate that the dominant H2 activation mode be the formate-assisted H2 activation in this reaction.

Abstract: Natural products with oxa-bridged medium-sized carbocyclic ring structure units play an important role in nature. Therefore, developing novel and efficient methods is essential for synthesizing complex natural products containing oxygen-bridged rings. In this article, pro-gress toward the synthesis of oxygen-bridged seven and eight-membered rings is reviewed in terms of the strategies employed.

The synthesis of amides is of great significance in the field of academic and industrial. Herein a density functional theory (DFT) study method was employed to investigate the mechanism of...

A density functional theory method was employed to investigate the mechanism of C-O bond activation of butanoic acid substrates bearing the 8-aminoquinoline (AQ) group catalyzed by Pd(OAc)2. The whole reaction consists of five fundamental steps: the chelation of substrate A1, the C-H activation step, the C-N coupling step, the protodepalladation step, and the release of the final product. The calculated results indicated that the protodepalladation step is the rate-determining step with a free energy barrier of 24.3 kcal/mol. This theoretical study pointed out that the energy barriers of C-H activation in the presence and absence of AQ are 11.3 and 26.6 kcal/mol, respectively. This is to say that the installation of the AQ directing group is critical to the regioselectivity of C-H activation and the β-O elimination steps, and this reason enables selective activation of the γ C-O bond. Furthermore, this chelating functionality facilitated the protodepalladation step because the energy barrier of the protodepalladation step was decreased with the coordination of the AQ directing group with a Pd center, and that was 39.3 kcal/mol in the absence of AQ. This also explains why no product formation was observed in the experiment upon changing the directing AQ group to a phenylamino group. Finally, other substrates bearing the phenol leaving group at the β- and δ-positions of carbonyl were investigated in order to expand the applicability of the AQ directing strategy. This work could provide new theoretical insights into the activation of strong alkyl C(sp3) covalent bonds via the AQ directing strategy.

Recent advances in social neuroscience have highlighted the critical role of the cerebellum and especially the posterior cerebellar Crus in social mentalizing (i.e., theory of mind). Research in the past 5 years has provided growing evidence supporting the view that the posterior cerebellum builds internal action models of our social interactions to predict how other people's actions will be executed, and what our most likely responses to these actions will be. This paper presents an overview of a series of fMRI experiments on novel tasks involving a combination of (a) the learning or generation of chronological sequences of social actions either in an explicit or implicit manner, which (b) require social mentalizing on another person's mental state such as goals, beliefs, and implied traits. Together, the results strongly confirm the central role of the posterior cerebellar Crus in identifying and automatizing action sequencing during social mentalizing, and in predicting future action sequences based on social mentalizing inferences about others. This research program has important implications: It provides for the first time (a) fruitful starting points for diagnosing and investigating social sequencing dysfunctions in a variety of mental disorders which have also been related to cerebellar dysfunctions, (b) provides the necessary tools for testing whether non-invasive neurostimulation targeting the posterior cerebellum has a causal effect on social functioning, and (c) whether these stimulation techniques and training programs guided by novel cerebellar social sequencing insights, can be exploited to increase posterior cerebellar plasticity in order to alleviate social impairments in mental disorders.

For the synthesis of vinyl boronate esters, the direct catalytic H

Most guidelines directing clinicians to manage valve disease are directed at single valve lesions. Limited data exists to direct our understanding of how concomitant valve disease impacts the left ventricle (LV).We identified 2817 patients with aortic stenosis (AS) from the echocardiography laboratory database between September 2012 and June 2018 who had a LV ejection fraction (EF) ≥50%. LV mass, LV mass index, LV systolic pressure (systolic blood pressure + peak aortic gradient). Covariates were collected from the electronic medical record. Multi-variate analysis of covariance was used to generate adjusted comparisons.Our population was 66% female, 17% African-American with a mean age of 65 years. Of note, 7.3% were noted to have significant (moderate/severe) aortic regurgitation (AR), and 11% had significant (moderate/severe) mitral regurgitation (MR). Adjusting for covariates at different levels, significant MR had a much stronger association with heart failure compared to those with significant AR (p.001 vs. p = .313, respectively) at all levels of adjustment. Both significant mitral and AR exhibited an association with increasing left ventricular mass, even with adjustment for baseline demographics and clinical features (p.001 vs. p = .007, respectively).In patients with AS, 16% also experience at least moderate MR or AR. Further, significant MR has a stronger association with heart failure than significant AR, even though both increase left ventricular mass. Those with moderate AS and significant MR or AR experience similar or higher levels of heart failure compared to severe AS without regurgitation. Mixed valve disease merits further studies to direct longitudinal management.

Intestinal mucositis is a clinically related adverse reaction of antitumor treatment. Majority of patients receiving high-dose chemical therapy, radiotherapy, and bone-marrow transplant suffer from intestinal mucositis. Clinical manifestations of intestinal mucositis mainly include pain, body-weight reduction, inflammatory symptom, diarrhea, hemoproctia, and infection, which all affect regular nutritional input and enteric function. Intestinal mucositis often influences adherence to antitumor treatment because it frequently restricts the sufferer’s capacity to tolerate treatment, thus resulting in schedule delay, interruption, or premature suspension. In certain circumstances, partial and general secondary infections are found, increasing the expenditures on medical care and hospitalization. Current methods of treating intestinal mucositis are provided, which do not always counteract this disorder. Against this background, novel therapeutical measures are extremely required to prevent and treat intestinal mucositis. Plant-derived natural compounds have lately become potential candidates against enteric injury ascribed to the capacity to facilitate mucosal healing and anti-inflammatory effects. These roles are associated with the improvement of intestinal mucosal barrier, suppression of inflammatory response and oxidant stress, and modulation of gut microflora and immune system. The present article aims at systematically discussing the recent progress of plant-derived natural compounds as promising treatments for intestinal mucositis.

Chronic spinal cord compression (CSCC) is induced by disc herniation and other reasons, leading to movement and sensation dysfunction, with a serious impact on quality of life. Spontaneous disc herniation rarely occurs in rodents, and therefore establishing a chronic spinal cord compression (CSCC) animal model is of crucial importance to explore the pathogenesis and treatment of CSCC. The absence of secreted protein, acidic, and rich in cysteine (SPARC) leads to spontaneous intervertebral disc degeneration in mice, which resembles human disc degeneration. In this study, we evaluated whether SPARC-null mice may serve as an animal model for CSCC. We performed rod rotation test, pain threshold test, gait analysis, and Basso Mouse Scale score. Our results showed that the motor function of SPARC-null mice was weakened, and magnetic resonance images revealed compression at different spinal cord levels, particularly in the lumbar segments. Immunofluorescence staining and western blot assay showed that the absence of SPARC induced apoptosis of neurons and oligodendrocytes, activation of microglia/macrophages with M1/M2 phenotype and astrocytes with A1/A2 phenotype; it also activated the expression of the NOD-like receptor protein 3 inflammasome and inhibited brain-derived neurotrophic factor/tyrosine kinase B signaling pathway. Notably, these findings are characteristics of CSCC. Therefore, we propose that SPARC-null mice may be an animal model for studying CSCC caused by disc herniation.

Accumulating evidence shows that the posterior cerebellum is involved in mentalizing inferences of social events by detecting sequence information in these events, and building and updating internal models of these sequences. By applying anodal and sham cerebellar transcranial direct current stimulation (tDCS) on the posteromedial cere-bellum of healthy participants, and using a serial reaction time (SRT) task paradigm, the current study examined the causal involvement of the cerebellum in implicitly learning sequences of social beliefs of others (Belief SRT) and non-social colored shapes (Cognitive SRT). Apart from the social or cognitive domain differences, both tasks were structurally identical. Results of anodal stimulation (i.e., 2 mA for 20 min) during the social Belief SRT task, did not show significant improvement in reaction times, however it did reveal generally faster responses for the Cognitive SRT task. This improved performance could also be observed after the cessation of stimulation after 30 min, and up to one week later. Our findings suggest a general positive effect of anodal cerebellar tDCS on implicit non-social Cognitive sequence learning, supporting a causal role of the cerebellum in this learning pro-cess. We speculate that the lack of tDCS modulation of the social Belief SRT task is due to the familiar and over -learned nature of attributing social beliefs, suggesting that easy and automatized tasks leave little room for improvement through tDCS.

To investigate the effects of red and blue light on potato growth and yield, potato plantlets were transplanted under white (W), red (R), blue (B), and red + blue (RB; 50%R + 50%B) light in growth chambers. Plants under W had a significantly lower tuber yield per plant than the other treatments, although their shoot dry weights were the highest among all treatments. Potato plants under R had the highest tuber yield per plant among all treatments. The distribution of tuber yield under R showed a lower ratio of 2–20 g tubers and a higher ratio of > 20 g tubers, compared to tubers under W. Plants under R had greater leaf dry weight and slowly decreasing total leaf area compared to other treatments in the late stage of potato growth, thereby extending active tuber bulking under R. Although plants under B and RB did not significantly differ in tuber yield per plant, tuber bulking under B and RB occurred in different ways. Plants under RB advanced tuberization in the seedling stage, while tubers under B rapidly accumulated biomass in the medium stage. Plants under B had higher sucrose transport from leaves to sinks and stronger tuberization signals in tubers than those under W. Tubers under B had significantly increased levels of ADP-glucose pyrophosphorylase and sucrose synthase to promote starch biosynthesis, compared to tubers under W. Overall, red light increased tuber biomass accumulation, while blue light rapidly promoted tuber bulking.

Herein, the density functional theory (DFT) method was employed to investigate the reaction mechanism of the selective hydroboration of α,β-unsaturated carbonyl compounds catalyzed by the metal-free complex 1,3,2-diazaphospholene (DAP). The reaction mechanism consisted of two parts: one being the hydroboration of α,β-unsaturated carbonyl compounds and the other C–C coupling of the hydroboration product with CH3CN. 1,4- and 1,2-hydroboration pathways were considered for the DAP-catalyzed hydroboration of the α,β-unsaturated carbonyl compound. The free energy barrier of the rate-determining step (RDS, the first hydrogen transfer step) of the 1,4-hydroboration of the α,β-unsaturated ester was calculated to be 15.0 kcal mol−1, and that of the RDS (the first hydrogen transfer step) of the 1,2-hydroboration pathway was 29.7 kcal mol−1. These results indicated the greater favorability of the 1,4-hydroboration pathway than of the 1,2-hydroboration pathway for the hydroboration of α,β-unsaturated esters. This difference might be due to a greater extent of degradation of the conjugated π system in the hydrogen transfer transition state of the 1,2-hydroboration pathway than in that of the 1,4-hydroboration pathway. Meanwhile, the 1,2- and 1,4-hydroboration pathways without DAP catalysts were also theoretically investigated, and this investigation revealed the ability of DAP to not only reduce the free energy barrier of hydroboration but also to change the chemoselectivity. In addition, an analysis of NAO energy, Hirshfeld charge, and NBO charge was performed to investigate the effects of substrate substituents on chemical reactivity; these indicators of the key atoms in the first hydrogen transfer steps in the 1,2- and 1,4-hydroboration pathways were indicated to have good linear relationships with the corresponding energy barriers. This work could provide much-needed theoretical guidance for designing better metal-free catalysts for selective hydroboration reactions.

Herein, density functional theory (DFT) calculations were employed to explore the reaction mechanism of three cascade cycles for the hydrogenation of carbon dioxide to methanol (CO2 + 3H2 → CH3OH + H2O) catalyzed by a manganese pincer complex [Mn(Ph2PCH2SiMe2)2N(CO)2]. The three cascade cycles involve: the hydrogenation of CO2 to formic acid, the hydrogenation of formic acid to methanediol and the decomposition of methanediol to formaldehyde and water, and the hydrogenation of formaldehyde to methanol. The calculated results demonstrate that hydrogen activation is the rate-determining step of each catalytic cycle under solvent-free conditions, and the energy span of the whole reaction is 27.1 kcal mol−1. Furthermore, the solvent was found to be of importance in this reaction. In three different solvents, the rate-determining steps of this reaction are all the hydrogen transfer step of the formic acid hydrogenation stage, and the corresponding energy spans in water, toluene and THF solvents are 21.3, 20.8 and 20.4 kcal mol−1, respectively. Such a low energy span implies that this manganese complex could be a promising catalyst for the efficient conversion of CO2 and H2 to methanol at temperatures below 100–150 °C.

Density functional theory (DFT) calculations are carried out to investigate the effect of point defects on acetylene hydrogenation reaction over Ni(111) surface with three different defect concentrations (DC = 0.0500, 0.0625, and 0.0833), compared with the perfect Ni(111) surface. The adsorptions of C2 species and H atoms and the mechanism of acetylene hydrogenation via the ethylene pathway are systematically analyzed. The results indicate that the existence of defects will make C2 species and H atoms more inclined to adsorb near the defects. Introducing an appropriate amount of point defect concentration can enhance the catalytic activity and ethylene selectivity of Ni. In this work, DC = 0.0625 Ni(111) surface has the highest catalytic activity and selectivity of ethylene. This work provides useful theoretical information on the effect of defects on acetylene hydrogenation and is helpful for the design of Ni and related metal catalysts with defects.

Herein, a density functional theory (DFT) study was performed to investigate thoroughly the cascade reaction mechanism for the hydrogenation of carbon dioxide to methanol catalyzed by ruthenium pincer complex [RuH

Recent research has suggested that the posterior cerebellum encodes predictions and sequences of social actions, and also supports detecting inconsistent trait-implying actions of individuals as discussed by Pu et al. (2020, 2021). However, little is known about the role of the posterior cerebellum in detecting sequencing and inconsistencies by a group of individuals during social interaction. Therefore, the present study investigates these cerebellar functions during inconsistent trait-implying actions in a cooperative context. We presented scenarios in which two fictitious protagonists work together to accomplish a common (positive or negative) goal, followed by six sentences describing actions that implied a personality trait of the protagonists. Participants had to memorize the sequence of these actions. Crucially, the implied trait of the actions of the first protagonist contributed to achieving the goal, whereas the implied trait of the second protagonist was either consistent or inconsistent with that goal. As comparison, we added control conditions where participants had to memorize sequences of nonsocial events (implying the same characteristic of two objects), or simply read the social actions without memorizing their order. We found that the posterior cerebellum was activated while memorizing the sequence of social actions compared to simply reading these actions. More importantly, the cerebellar Crus was more strongly activated when detecting inconsistent (as opposed to consistent) actions, especially when inconsistent negative actions impeded a positive goal, relative to consistent negative actions that supported a negative goal. In conclusion, these findings confirm the crucial role of the posterior cerebellum in memorizing social action sequences and extend the cerebellar function in identifying inconsistencies in an individual's actions in a social collaborative context.

A DFT study was performed to investigate asymmetric ketone hydrogenation catalyzed by Mn pincer complexes which has potentially high catalytic activity. This work may shed light on the design of cheap metal catalysts with new ligand frameworks.

The conversion of carbon dioxide to fuels, polymers, and chemicals is an attractive strategy for the synthesis of high-value-added products and energy-storage materials. Herein, the density functional theory method was employed to investigate the reaction mechanism of CO

Recent research has indicated that the cerebellum is responsible for social judgments, such as making trait attributions. The present study investigated the function of the posterior cerebellum in supporting sequence learning linked to trait inferences about persons. We conducted a memory paradigm that required participants to learn a given temporal order of six behavioral sentences that all implied the same personality trait of the protagonist. We then asked participants to infer the trait of the person and to recall the correct order of the sentences and to rate their confidence in their trait judgments and retrieval accuracy. Two control conditions were created: a nonsocial comparison control, involving six nonsocial sentences implying a feature of an object, and a nonsocial nonsequential reading baseline condition. While learning the specific sequence of the sentences, the posterior cerebellum (Crus 2) was more activated for social trait-related sequencing than nonsocial object-related sequencing. Also, given a longer duration to learn the sequences, the precuneus and posterior cingulate cortex were more activated when participants attempted to retrieve the sequences linked to social traits. In addition, confidence in retrieving the correct order of the social sequences modulated the posterior cerebellum (Crus 1) given a longer duration to learn. Our findings highlight the important function of the posterior cerebellum in supporting an active process of sequencing trait-implying actions.

In this paper, the mechanism of asymmetric amination of a racemic alcohol with Ellman's sulfinamide and the origin of diastereoselectivity catalyzed by a Ru-PNP pincer complex were studied using density functional theory (DFT). The mechanism involves dehydrogenation of the racemic alcohol, C-N coupling, and hydrogen transfer from the catalyst to the in situ formed imine. The calculated results indicate that both the alcohol dehydrogenation and imine hydrogenation are stepwise. The hydride transfer from a Ru hydride complex to the imine is shown to be the chirality-determining step in the whole catalytic cycle. It was found that the diastereoselectivity mainly stems from the hydrogen bonding interactions between the oxygen atom of the sulfinyl moiety and the hydrogen atom of the NH group of the ligand.

For boosting oxygen reduction reaction (ORR) in proton exchange membrane fuel cells (PEMFCs), a new type of multi-functional catalyst with high activity, high stability, and low cost has been designed and prepared by introducing high proportions of M (M = Fe, Ni) metals in Pt-based nanoparticles through a microwave-assisted polyol method, followed by thermal annealing process. A uniform dispersion of nanoparticles (5 nm) and a face-centered tetragonal (fct) phase improve the activity and stability of the Pt–Fe–Ni/C catalyst. Owing to differences in the surface energies of the alloying elements, Pt atoms with low surface energy have a tendency to segregate from the subsurface to the surface during the annealing. This tendency exposes the internal Pt atoms to the surface of the nanoparticles in the existence of high proportions of M metals, significantly improving the utilization of Pt. As a cathode catalyst, the Pt–Fe–Ni/C catalyst annealed at 675 °C with a mass activity of 0.73 A/mgPt, which is 3.5 times higher than that of the commercial Pt/C catalyst, exhibits an excellent half-cell performance. An accelerated durability test demonstrates that the prepared Pt–Fe–Ni/C-675 catalyst is more stable than the commercial Pt/C. The proposed multi-functional catalyst has great potential for PEMFCs and other applications.

Surface doping is a common method to improve the performance of nanostructured materials. Different dopants will affect the structure and catalytic reactivity of the support. For comprehensive unde...

In order to solve the problem that the total sugar content of the chlortetracycline fermentation tank can not be automatically detected online, a prediction method which combines the output recursive wavelet neural network and the Gauss process regression is proposed in this paper. A soft sensor model between the measurable parameters (inputs) and the total sugar content (output) of the chlortetracycline fermentation tank was established. The soft sensor model was trained by self updating algorithm. Based on field data, the accuracy and generalization ability of the soft sensor model were analyzed. It is shown that the prediction accuracy of the combined model proposed in this paper is better than that of other single models. The results demonstrate the superiority of the method, and MRE and RMSE are used to evaluate the performance of the soft sensor model. It shows that the prediction precision of the soft sensor model based on ORWNN-GPR combination is relatively high in the long period of fermentation, and is suitable for on-line prediction of the total sugar content of the chlortetracycline fermentation tank. The soft sensor method can effectively reduce the labor intensity of the analysts and saves the production cost for enterprise.

The reaction mechanism of the pH-dependent transfer hydrogenation of a ketone or the dehydrogenation of formic acid catalyzed by a [(η6-arene)RuCl(κ2-N,N-dmobpy)]+ complex in aqueous media has been investigated using the density functional theory (DFT) method. The TM-catalyzed TH of ketones with formic acid as the hydrogen source proceeds via two steps: the formation of a metal hydride and the transfer of the hydride to the substrate ketone. The calculated results show that ruthenium hydride formation is the rate-determining step. This proceeds via an ion-pair mechanism with an energy barrier of 14.1 kcal mol−1. Interestingly, the dihydrogen release process of formic acid and the hydride transfer process that produces alcohols are competitive under different pH environments. The investigation explores the feasibility of the two pathways under different pH environments. Under acidic conditions (pH = 4), the free energy barrier of the dihydrogen release pathway is 4.5 kcal mol−1 that is higher than that of the hydride transfer pathway, suggesting that the hydride transfer pathway is more favorable than the dihydrogen release pathway. However, under strongly acidic conditions, the dihydrogen release pathway is more favorable compared to the hydride transfer pathway. In addition, the ruthenium hydride formation pathway is less favorable than the ruthenium hydroxo complex formation pathway under basic conditions.