Systematic Raman spectroscopic study of the complexation of uranyl with fluoride.

A simple aqueous complexing system of UO22+ with F- is selected to systematically illustrate the application of Raman spectroscopy in exploring uranyl(VI) chemistry. Five successive complexes, UO2F+, UO2F2(aq), UO2F3-, UO2F42-, and UO2F53-, are identified, as well as the formation constants except for the 1 : 5 species UO2F53-, which was experimentally observed here for the first time. The standard relative molar Raman scattering intensity for each species is obtained by deconvolution of the spectra collected during titrations. The results of relativistic quantum chemical first-principles and ab initio calculations are presented for the complete set of [UO2(H2O)mFn]2-n complexes (n = 0-5), both for the gas phase as well as for aqueous solution modelling bulk water using the conductor-like screening model. Electronic structure calculations at the Møller-Plesset second-order perturbation theory level provide accurate geometrical parameters and in particular reveal that k water molecules in the second coordination sphere coordinating to the F- ligands in the resulting [UO2(H2O)mFn]2-n(H2O)k complexes need to be treated explicitly in order to obtain vibrational frequencies in very good agreement with experimental data. The thermodynamics and structural information obtained in this work and the developed methodology could be instructive for the future experimental and computational research on the complexation of the uranyl ion.

Camrelizumab combined with apatinib in the treatment of patients with hepatocellular carcinoma: a real-world assessment.

Although a phase II clinical trial confirmed that camrelizumab combined with apatinib is effective in patients with hepatocellular carcinoma (HCC), we generally lack data on the results of this regimen in real-world clinical practice. In this study, the efficacy and safety of camrelizumab combined with apatinib in the treatment of patients with HCC were re-evaluated. Data from 86 patients with HCC were collected and combinatorically treated with camrelizumab and apatinib at the First Affiliated Hospital of Anhui Medical University, Hefei, Anhui Province, China. The objective remission rate and disease control rate were 25.6% and 72.1%, respectively. The median progression-free survival was 5 months (95% CI 3.7-6.3 months), and the median overall survival time was 19.0 months (95% CI 16.9-21.1 months). The 12- and 18-month survival rates were 70.9% and 54.2%, respectively. The most common grade 3-4 adverse events were hypertension (24.4%), thrombocytopenia (16.3%), and hyperbilirubinemia (9.3%). Multivariate regression analysis showed that operation history was an independent risk factor for overall survival.

Identifying the Missing Protonated Complex Species and Revisiting the Overestimated Stability Constants of Two Known Complexes of Uranyl(VI) with Dipicolinic Acid.

The complexation of uranium(VI) [U(VI)] with dipicolinic acid was revisited with respect to the missing protonated complex species existing in acidic solutions. For the first time, the presence of the protonated complex, UO2HL+, in aqueous solutions was confirmed and the stability constant was determined by fluorescence spectroscopy. Considering the protonated species, which was missing in previous investigations, the overestimated stability constants of the two known complexes, UO2L and UO2L22-, were carefully reevaluated with potentiometry using N-(2-hydroxyethyl)ethylenediamine-N,N',N'-triacetic acid as a competing ligand. While a single crystal of the solid compound UO2(HL)2(H2O)4 with two monoprotonated HL- bonding UO22+ in a tridentate mode was successfully grown from aqueous solutions, the corresponding complex species UO2(HL)2(aq) could not yet be clearly identified and characterized.

Vitamin B2 intake reduces the risk for colorectal cancer: a dose-response analysis.

PURPOSE: Several epidemiological studies have assessed the ability of vitamin B2 to prevent colorectal cancer (CRC), but the results are controversial results. We conducted a dose-response meta-analysis to investigate the association between vitamin B2 and CRC risk. METHODS: We searched the PubMed and EMBASE database until January 3, 2018 to identify relevant studies. The pooled relative risks (RRs) with the corresponding 95% confidence intervals (CIs) were calculated using a random-effects model or fixed-effects model. The dose-response relationship was assessed by restricted cubic splines. RESULTS: A total of 14 studies reporting vitamin B2 intake and two studies reporting blood vitamin B2 concentration, comprising 14,934 cases and 1593 cases, respectively, were included in the meta-analysis. Vitamin B2 intake was inversely associated with CRC risk (RR = 0.87; 95% CI 0.81-0.93). Similar results were found for total vitamin B2 intake from diet and supplements (RR = 0.86; 95% CI 0.78-0.94) and dietary vitamin B2 intake (RR = 0.89, 95% CI 0.82-0.98) in subgroup analyses. The dose-response model indicated a non-linear trend, and CRC risk was reduced by 10% when vitamin B2 intake increased to 5 mg/day. In addition, high blood concentrations of vitamin B2 could also reduce the CRC risk (RR = 0.74; 95% CI 0.59-0.92). CONCLUSIONS: This dose-response analysis indicates that vitamin B2 intake is inversely associated with CRC risk. The inverse association may also exist between blood vitamin B2 concentration and CRC risk. These results suggest the importance of vitamin B2 intake in the prevention of CRC.

The impact of adjuvant therapies on patient survival and the recurrence patterns for resected stage IIa-IVa lower thoracic oesophageal squamous cell carcinoma.

BACKGROUND: This study evaluated the impact of adjuvant therapies on patient survival and disease recurrence patterns to identify an effective adjuvant therapy for resected lower thoracic oesophageal squamous cell carcinoma (LTESCC). METHODS: Clinical data of 127 patients with stage IIa-IVa LTESCC with a minimum 2-year follow-up after oesophagectomy were analysed. The survival and recurrence patterns were compared among patients who received adjuvant radiotherapy, adjuvant chemotherapy, adjuvant chemoradiotherapy, or surgery alone. RESULTS: Eighty-eight patients (69.3%) were identified as having disease recurrence. The regional lymph node recurrence rate was 57.5%, and the recurrence rates were high in the lower neck, upper mediastinum, and upper abdomen. Compared to surgery alone, adjuvant radiotherapy or chemoradiotherapy significantly decreased the recurrence rate (p < 0.05). Adjuvant chemoradiotherapy significantly improved overall survival, disease-free survival, and locoregional recurrence-free survival compared to surgery alone (p = 0.01, 0.01, and 0.00, respectively). Pathologically positive lymph nodes (PPLNs) in the lower mediastinum represented a potential risk factor for cervical recurrence (HR 2.97, 95%CI 1.19-7.39). Multivariable analysis showed that postoperative radiotherapy (HR 0.30, 95%CI 0.13-0.68) and PPLNs in the upper mediastinum (HR 3.72, 95%CI 1.30-10.67) were independent risk factors for upper mediastinal recurrence, while postoperative radiotherapy (HR 0.37, 95%CI 0.16-0.85) and PPLNs in the abdomen (HR 2.57, 95%CI 1.12-5.92) were independent risk factors for abdominal recurrence. CONCLUSION: Adjuvant chemoradiotherapy was the most effective adjuvant therapy for resected stage IIa-IVa LTESCC. The lower neck, upper mediastinum, and upper abdomen were high-risk regions for postoperative radiotherapy. The regions of PPLNs may be important factors for individual targets.

Species clarification of fairy inkcap ("Coprinellus disseminatus") in China.

Coprinellus disseminatus and other morphologically similar species are widely dispersed worldwide and are commonly referred to as "fairy inkcap". Based on the molecular phylogenetic study and morphological observation, a thorough investigation was carried out utilising 74 collections of related species that were gathered from seventeen provinces and five Chinese fungaria between 1998 and 2023 and revealed 11 lineages of "fairy inkcap", nine of which were found in China, and which belonged to the two genera Coprinellus and Tulosesus. In sect. Disseminati, genetic diversities (π), and fixation index (Fst) amongst lineages were computed, and a haplotype-based network was established to ascertain the relationships amongst each clade. A new section of Coprinellus, sect. Aureodisseminati, were discovered. In addition, four new species (C. aureodisseminatus, C. austrodisseminatus, C. parcus, and C. velutipes), a new subspecies of C. disseminatus, a new combination (Tulosesus pseudodisseminatus), the first discovery of epigamous type of C. magnoliae and a new record to China (T. subdisseminatus) were also identified and thoroughly described with accompanying illustrations. Their differences in macro- and micro-features, as well as their character sequence, were discussed.

Development and validation of a diagnostic nomogram model for predicting monoclonal gammopathy of renal significance.

In patients with kidney disease, the presence of monoclonal gammopathy necessitates the exploration of potential causal relationships. Therefore, in this study, we aimed to address this concern by developing a nomogram model for the early diagnosis of monoclonal gammopathy of renal significance (MGRS). Univariate and multivariate logistic regression analyses were employed to identify risk factors for MGRS. Verification and evaluation of the nomogram model's differentiation, calibration, and clinical value were conducted using the receiver operating characteristic (ROC) curve, calibration curve, and decision curve analysis. The study encompassed 347 patients who underwent kidney biopsy, among whom 116 patients (33.4%) were diagnosed with MGRS and 231 (66.6%) with monoclonal gammopathy of undetermined significance. Monoclonal Ig-related amyloidosis (n = 86) and membranous nephropathy (n = 86) was the most common renal pathological type in each group. Notably, older age, abnormal serum-free light chain ratio, and the absence of microscopic hematuria were identified as independent prognostic factors for MGRS. The areas under the ROC curves for the training and verification sets were 0.848 and 0.880, respectively. In conclusion, the nomogram model demonstrated high accuracy and clinical applicability for diagnosing MGRS, potentially serving as a valuable tool for noninvasive early MGRS diagnosis.

Corrosion of Pseudomonas aeruginosa toward a Cu-Zn-Ni alloy inhibited by the simulative tidal region.

The corrosion of marine engineering equipment not only threatens human security and ecological environment but also increases energy consumption, restricting the sustainable development of marine economies and industries. The tidal region is a complex and challenging environment that can cause severe corrosion of facilities and affect microbial activities. However, the current understanding of the mechanisms underlying microbiologically influenced corrosion (MIC) of tidal region is insufficient. To address this issue, the effect of Pseudomonas aeruginosa on a Cu-Zn-Ni alloy in the simulative tidal region was investigated by chemical and molecular biological analysis in this study. The results demonstrated that P. aeruginosa formed thicker biofilms on the Cu-Zn-Ni alloy samples under the full exposure, accelerating corrosion compared to sterile controls. Interestingly, the corrosion of P. aeruginosa toward the Cu-Zn-Ni alloy was inhibited in the simulative tidal region. This inhibition behavior was relevant to the reduction in the quantity of sessile cells and cell activities. The expression down-regulation of genes encoding phenazines induced the decrease in electron transfer mediators and weakened the MIC of P. aeruginosa on alloy samples in the simulative tidal region. The research sheds light on the characteristics of P. aeruginosa and corrosion products on the Cu-Zn-Ni alloy, as well as their interaction mechanisms underlying corrosion in the simulative tidal region. The study will facilitate the evaluation and control of MIC in the tidal region, contributing to the development of sustainable strategies for preserving the integrity and safety of marine facilities.

Research on hydrogen distribution characteristics in town hydrogen-doped methane pipeline.

The study of hydrogen concentration distribution law of hydrogen-doped methane pipeline is directly related to the safety and stability of hydrogen-doped methane pipeline network. Based on the theory of fluid dynamics, this paper established a model of hydrogen-doped methane pipeline and simulated the operation and shutdown status of hydrogen-doped methane pipeline by adopting the computational fluid dynamics method and selecting the mixture multiphase model and standard k - ε turbulence model. This paper investigates the hydrogen concentration distribution law in hydrogen-doped methane pipelines as well as the influence law of different hydrogen-doping ratios, operating flow velocities, operating pressures, shutdown time and gas usage on the hydrogen concentration distribution in gas pipeline. The results show that: under the operation condition, there is a weak uneven distribution of hydrogen in the pipeline, the hydrogen-doping ratio, flow velocity, pressure on the hydrogen volume fraction of the change in the 0.9% or less, the effect can be ignored; in the shutdown status, there is a clear stratification phenomenon, the hydrogen-doping ratio increased from 10 to 25%, the change in the volume fraction of hydrogen in the 11.2% or less, a positive correlation; with the extension of the shutdown time to 900s, the pipeline firstly appeared obvious stratification phenomenon in the branch pipe, the thickness of the gas with hydrogen volume fraction above 40% on the upper wall surface of the branch pipe increased to 0.7 mm, and after the shutdown time was extended to 10 h, obvious stratification phenomenon appeared in the main pipeline, and the volume fraction of hydrogen near the top of the main pipe of about 16.5 mm was above 30%, which was positively correlated; In the shutdown status, the shutdown time has the greatest effect on the stratification phenomenon in the pipe, followed by the hydrogen-doping ratio, and the gas usage has the least effect.

Effect of Halomonas titanicae on fluctuating water-line corrosion of EH40 steel.

The fluctuating water-line corrosion of EH40 steel in sterile and biotic media was investigated with a wire beam electrode. When the coupons were partially immersed in the sterile medium, the position of the low water-line acted as the cathodic zone and the area below the low water-line constantly served as the main anodic zone. The thin electrolyte layers with uneven thickness promoted the galvanic current of the region below the low water-line. Different from the sterile environment, the metabolism of Halomonas titanica with oxygen as the final electron acceptor reduced the dissolved oxygen concentration, which resulted in the position of the low water-line acting as the anodic zone.

The impact of alloying element Cu on corrosion and biofilms of 316L stainless steel exposed to seawater.

Copper-containing stainless steel (SS) has been reported to mitigate biofilms in industrial and clinical environments. However, the impact of copper released from copper-containing SS in natural seawater on biofilms and corrosion is still unclear. In this study, three kinds of 316L SS were immersed in natural seawater for 6 months, and the pitting depth decreased in the order: 316L-Cu SS (annealed) > 316L SS > 316L-Cu SS (aged). The biofilm thickness and number of sessile cells on the surface of 316L-Cu SS (annealed) and 316L SS were similar but notably greater than those of 316L-Cu SS (aged). Furthermore, the results of the community analysis indicated that the addition of copper in 316L-Cu SS (aged) reduced the diversity and richness of the microbial community, resulting in a significant reduction in the number of genera constituting the biofilms. Copper ions exhibit a broad-spectrum bactericidal effect, effectively reducing the abundance of dominant populations and microbial genera in the biofilms, thereby mitigating pitting corrosion induced by microorganisms. In addition, the PCoA scatter plot showed that time also played an important role in the regulation of microbial community structure.

Enhancing Electrocatalytic Performance via Thickness-Tuned Hollow N-Doped Mesoporous Carbon with Embedded Co Nanoparticles for Oxygen Reduction Reaction.

Improving catalytic performance relies heavily on the rational design of the spatial structure of electrocatalysts, achieved through exposure of active sites, acceleration of the charge/mass transfer rate, and confinement of the reactants. In this study, we have fabricated Co nanoparticles embedded in overhang eave-like hollow N-doped mesoporous carbon (Co@EMPC) by adjusting the thickness of mesoporous polydopamine (mPDA). Thanks to the abundance of short mesoporous channels within the porous structure and the tuned electronic properties resulting from heterojunction structures between metal and carbon, the prepared Co@EMPC provides increased accessibility to active sites and enhanced mass and charge transfer rates. These features contribute to superior performance in the oxygen reduction reaction (ORR), with a half-wave potential of 0.874 V vs RHE, as well as exceptional durability in alkaline media. This study introduces a useful approach to enhance the ORR using eave-like hollow nanoreactors.

Nanoengineering Multilength-Scale Porous Hierarchy in Mesoporous Metal-Organic Framework Single Crystals.

Developing a reliable method for constructing mesoporous metal-organic frameworks (MOFs) with single-crystalline forms remains a challenging task despite numerous efforts. This study presents a solvent-mediated assembly method for fabricating zeolitic imidazolate framework (ZIF) single-crystal nanoparticles with a well-defined micro-mesoporous structure using polystyrene-block-poly(ethylene oxide) diblock copolymer micelles as a soft-template. The precise control of particle sizes, ranging from 85 to 1200 nm, is achieved by regulating nucleation and crystal growth rates while maintaining consistent pore diameters in mesoporous nanoparticles and a rhombohedral dodecahedron morphology. Furthermore, this study presents a robust platform for nanoarchitecturing to prepare hierarchically porous materials (e.g., core-shell and hollow structures), including microporous ZIF@mesoporous ZIF, hollow mesoporous ZIF, and mesoporous ZIF@mesoporous ZIF. Such a multimodal pore design, ranging from microporous to microporous/mesoporous and further micro-/meso-/macroporous, provides significant evidence for the future possibility of the structural design of MOFs.

Mesoporous amorphous non-noble metals as versatile substrates for high loading and uniform dispersion of Pt-group single atoms.

Atomically dispersed Pt-group metals are promising as nanocatalysts because of their unique geometric structures and ultrahigh atomic utilization. However, loading isolated Pt-group metals in single-atom alloys (SAAs) with distinctive bimetallic sites is challenging. In this study, we present amorphous mesoporous Ni boride (Ni-B) as an ideal substrate to uniformly disperse Pt atoms with tunable loadings (1.7 to 12.2 wt %). The effect of the morphology, composition, and crystal phase of the Ni-B host on the growth and dispersion of Pt atoms is discussed. The resulting amorphous Pt-Ni-B mesoporous nanospheres exhibit superior electrocatalytic H2 evolution performance in acidic media. This strategy holds the potential to synthesize a diverse library of mesoporous amorphous Pt-group SAAs, by leveraging functional amorphous nanostructured 3d transition-metal borides as substrates, thereby proposing a comprehensive strategy to control atomically dispersed Pt-group metals.

Unlocking Efficient Hydrogen Production: Nucleophilic Oxidation Reactions Coupled with Water Splitting.

Electrocatalytic water splitting driven by sustainable energy is a clean and promising water-chemical fuel conversion technology for the production of high-purity green hydrogen. However, the sluggish kinetics of anodic oxygen evolution reaction (OER) pose challenges for large-scale hydrogen production, limiting its efficiency and safety. Recently, the anodic OER has been replaced by a nucleophilic oxidation reaction (NOR) with biomass as the substrate and coupled with a hydrogen evolution reaction (HER), which has attracted great interest. Anode NOR offers faster kinetics, generates high-value products, and reduces energy consumption. By coupling NOR with hydrogen evolution reaction, hydrogen production efficiency can be enhanced while yielding high-value oxidation products or degrading pollutants. Therefore, NOR-coupled HER hydrogen production is another new green electrolytic hydrogen production strategy after electrolytic water hydrogen production, which is of great significance for realizing sustainable energy development and global decarbonization. This review explores the potential of nucleophilic oxidation reactions as an alternative to OER and delves into NOR mechanisms, guiding future research in NOR-coupled hydrogen production. It assesses different NOR-coupled production methods, analyzing reaction pathways and catalyst effects. Furthermore, it evaluates the role of electrolyzers in industrialized NOR-coupled hydrogen production and discusses future prospects and challenges. This comprehensive review aims to advance efficient and economical large-scale hydrogen production.

Assessing the effectiveness of camrelizumab plus apatinib versus sorafenib for the treatment of primary liver cancer: a single-center retrospective study.

Although the effectiveness of camrelizumab plus apatinib has been confirmed in a phase II clinical study, the efficacy of camrelizumab plus apatinib versus sorafenib for primary liver cancer (PLC) remains unverified. We retrospectively collected the data of 143 patients with PLC who received camrelizumab plus apatinib or sorafenib as the first-line treatment at The First Affiliated Hospital of Anhui Medical University from April 2018 to November 2021. Of these, 71 patients received an intravenous injection of camrelizumab 200 mg (body weight ≥ 50 kg) or 3 mg/kg (body weight < 50 kg) followed by an oral dosage of apatinib 250 mg/day every 3 weeks and 72 patients received sorafenib 400 mg orally, twice a day in 28-day cycles. The primary outcomes were overall survival and progression-free survival. The secondary outcomes were objective response rate, disease control rate, and safety. The median median progression-free survival and median overall survival with camrelizumab plus apatinib and sorafenib were 6.0 (95% confidence interval (CI) 4.2-7.8) and 3.0 months (95% CI 2.3-3.7) and 19.0 (95% CI 16.4-21.6) and 12.0 months (95% CI 8.9-15.1), respectively (death hazard ratio: 0.61, P = 0.023). Grade 3/4 treatment-related adverse events were noted in 50 (70.4%) patients in the camrelizumab plus apatinib group and 19 (26.4%) patients in the sorafenib group. Two treatment-related deaths were recorded. Clinically significant improvements were observed in overall survival and progression-free survival with camrelizumab plus apatinib versus sorafenib. Although the side effects of camrelizumab plus apatinib are relatively high, they can be controlled.

Rare presentation of esophageal squamous cell carcinoma with rectal metastasis: A case report.

Esophageal cancer is usually diagnosed at an advanced stage, resulting in poor survival. The common sites of distant metastasis include lung, liver and bones. The present study reports a rare case of esophageal squamous cell carcinoma (SCC) with rectal metastasis. A 65-year-old man was diagnosed with middle thoracic esophageal SCC with multiple lymph node metastasis. The patient achieved good response after chemoradiotherapy and adjuvant chemotherapy. During following up, the computed tomography and magnetic resonance scans showed a mass in front of the rectum with intact mucosa. Biopsies were performed and histopathological findings showed SCC, consistent with metastasis from primary esophageal SCC. The patient subsequently received palliative chemoradiotherapy to the rectal tumour and survived for 5 months. To the best of our knowledge, the present case is the first report of metastatic rectal SCC from the esophagus. It is important to take a biopsy of this unexpected lesion for histological analysis, which can help to discriminate metastatic from primary cancer. The goal of treatment is palliative therapy to improve quality of life and survival for this metastatic disease.

Prognostic nomogram and risk factors for predicting survival in patients with pT2N0M0 esophageal squamous carcinoma.

This study analyzed the impact of factors affecting overall survival in patients with pT2N0M0 esophageal squamous carcinoma (ESCC) and developed a nomogram to predict overall survival (OS). We reviewed the clinical data of 413 patients with pathological T2N0M0 ESCC after radical esophagectomy in two hospitals. Data from one institution was used as the training cohort. A nomogram was established using Cox proportional hazard regression for identifying the prognostic factors affecting for OS in ESCC patients. The area under the curve (AUC), calibration curves and decision curve analysis (DCA) were used to evaluate prognostic efficacy, which was validated in an independent validation cohort. In the training cohort (N = 304), the median OS was 69.33 months, and the 3-, 5- and 10-year OS rates were 76.80%, 67.00% and 56.90%, respectively. The median OS of the validation cohort (N = 109) was 73.50 months, and the 3-, 5- and 10-year OS rates were 77.00%, 67.80% and 55.60%, respectively. According to Cox univariate and multivariate analyses, sex, age, tumor length and the number of resected lymph nodes were identified as predictors of OS. We developed nomograms and performed internal and external validation. The time-dependent receiver operating characteristic (ROC) curve and area under the curve (AUC) value, calibration curve and decision curve analysis (DCA) showed good prediction ability of the nomogram. The developed nomogram can effectively predict OS after esophagectomy in patients with pT2N0M0 ESCC.

Study of Anticorrosion and Antifouling Properties of a Cu-Doped TiO2 Coating Fabricated via Micro-Arc Oxidation.

As a promising material for petroleum industrial applications, titanium (Ti) and its alloys receive wide attention due to their outstanding physicochemical properties. However, the harsh industrial environment requires an antifouling surface with a desired corrosion resistance for Ti and its alloys. In order to achieve the desired antifouling properties, micro-arc oxidation (MAO) was used to prepare a Cu-doped TiO2 coating. The microstructure of the Cu-doped TiO2 coating was investigated by TF-XRD, SEM, and other characterization techniques, and its antifouling and anticorrosion properties were also tested. The results show the effects of the incorporation of Cu (~1.73 wt.%) into TiO2 to form a Cu-doped TiO2, namely, a Ti-Cu coating. The porosity (~4.8%) and average pore size (~0.42 µm) of the Ti-Cu coating are smaller than the porosity (~5.6%) and average pore size (~0.66 µm) of Ti-blank coating. In addition, there is a significant reduction in the amount of SRB adhesion on the Ti-Cu coating compared to the Ti-blank coating under the same conditions, while there is little difference in corrosion resistance between the two coatings. There, the addition of copper helps to improve the fouling resistance of TiO2 coatings without compromising their corrosion resistance. Our work provides a practical method to improve the antifouling function of metallic Ti substrates, which could promote the application of Ti in the petroleum industry.

A computational study on the coordination modes and electron absorption spectra of the complexes U(iv) with N,N,N',N'-tetramethyl-diglycolamide and anions.

Lipophilic N,N,N',N'-tetraalkyl-diglycolamides (TRDGAs) are promising extractants for actinides separation in spent nuclear fuel reprocessing. Usually, in the extracted complexes of actinide and lanthanide ions of various oxidation states, the metal ions are completely surrounded by 2 or 3 TRDGA molecules, and the counter anions do not directly coordinate with them. In contrast, the extracted complexes of U(iv) from different media presenting different absorption spectra indicate that the anions (Cl- and NO3-) are directly involved in the coordination with U(iv) in the first inner sphere. Based on this exceptional observation in solvent extraction, taking the coordination of U(iv) with N,N,N',N'-tetramethyl-diglycolamide (TMDGA, the smallest analogue of TRDGA) as the research object, we mimic the behaviours of counterions (Cl- and NO3-) and the water molecule during coordination of TMDGA with U(iv), especially combining with the simulation of the absorption spectra. We demonstrate that during the complexing of TMDGA to U(iv), the counterion Cl- will occupy one coordination number in the inner coordination sphere, and NO3- will occupy two by bidentate type; however, the ubiquitous water cannot squeeze in the inner coordination sphere. In addition, the coordination of Cl- and NO3- is proved to favour the extraction with the lower binding energy. Moreover, the simulation of absorption spectra is in good agreement with the observation from experiments, further verifying the aforementioned conclusion. This work in some way will provide guidance to improve the computation methods in research of actinides by mimicking the absorption spectra of actinide ions in different complexes.