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21.
Effect of microhydration on the atmospherically important metastable carbonyl sulfide anion: Structure,energetic, and infrared study 下载免费PDF全文
Saptarsi Mondal Avula Uday Teja Prashant Chandra Singh 《International journal of quantum chemistry》2015,115(12):785-795
Structure, energetics, and vibrational frequency of the microhydrated carbonyl sulfide anion [OCS?? (H2O)n (n = 1–6)] have been explored by the systematic ab initio study to have a comprehensive understanding about the hydration‐induced stabilization phenomenon of OCS?. Water binds with the OCS? in single hydrogen‐bonded (SHB) or double hydrogen‐bonded (DHB) fashion with O? H S and O? H O contacts. Maximum five water molecules can stay in a cyclic water network of these hydrated clusters forming interwater hydrogen bonding (IHB) with each other and out of this, maximum of two water molecules can bind directly to the OCS? in (DHB) arrangement. The stabilization energy values of OCS?? (H2O)n depict that ion–water interaction is significant up to four water molecules and beyond that OCS? is stabilized by IHB between the water molecules. The CO stretching frequency of OCS? gets red shifted, whereas CS stretching frequency gets blue shifted on hydration. Charge analysis of hydrated clusters of OCS? indicates that negative charge moves toward oxygen from sulfur on hydration. © 2015 Wiley Periodicals, Inc. 相似文献
22.
臭氧氧化结合湿法喷淋对玻璃窑炉烟气同时脱硫脱硝实验研究 总被引:2,自引:0,他引:2
采用臭氧氧化结合湿法喷淋对模拟玻璃窑炉烟气开展了同时脱硫脱硝实验研究.采用不同溶液(NaOH、Na2S)进行了喷淋实验.结果表明,保证溶液pH值在10以上,NaOH浓度对NOx脱除效率无影响,SO2的存在促进了NOx吸收.当O3/NO物质的量比为1.6、溶液NaOH浓度为0.5%时,NOx脱除效率可达70%,SO2脱除效率在99%以上.往喷淋液中添加Na2S,NOx脱除效率随Na2S浓度增加而提高,SO2的存在对NOx脱除效率无影响.当O3/NO物质的量比为1.2、溶液中NaOH浓度为0.5%、添加剂Na2S浓度为0.6%时,NOx脱除效率可达70%,SO2脱除效率在95%以上.60 min长时间运行实验证明,模拟烟气中的NOx经碱液和添加剂吸收后主要以NO-2的形式存在于喷淋液中,且NOx脱除效率不随溶液pH值的变化而变化. 相似文献
23.
A spray‐based technique, originally developed for the production of semiconductor nanocrystals, is utilized for the preparation of high‐quality nanocrystalline thin films, as demonstrated with manganese sulfide. The films are formed by the use of pneumatic‐assisted thermospray or pneumatic nebulizers. Our simple, low‐cost, and low‐temperature process results in a dense and phase‐pure grain structure. The concepts and benefits of this technique are described and discussed. The film characteristics show dependence on the experimental parameters, in particular the rate of solvent vaporization. Three alternative film formation mechanisms are suggested for cases with varied experimental conditions. 相似文献
24.
Hydrogen sulfide (H2S), is proposed as a cytoprotectant and gasotransmitter, involving in many physiological processes and regulating of some diseases. In addition, H2S is a small molecular with a minimum of steric hindrance compared with other reactive sulfur species. In physiological atmosphere, H2S is mainly existent in HS−, which has a strong nucleophilicity and reducing potency. It also can precipitate with some metal ions forming metallic sulfides with high precipitation coefficient. In recent years, the researchers have a desire to develop methods to achieve real-time detection of H2S in vivo, further understanding the physiology and pathology of H2S. In this minireview, we summarize recent progress for detecting of H2S in brain or cell and briefly expound the principle of methods with the comparison of the different methods between performance and temporal resolution. 相似文献
25.
Joseph Israel Gurti Prof. Xun-Lei Ding Ya-Ya Wang Yan Chen Dr. Wei Li Dr. Xin Wang 《Chemphyschem》2022,23(14):e202200124
The reaction of N2 with trinuclear niobium and tungsten sulfide clusters Nb3Sn and W3Sn (n=0–3) was systematically studied by density functional theory calculations with TPSS functional and Def2-TZVP basis sets. Dissociations of N−N bonds on these clusters are all thermodynamically allowed but with different reactivity in kinetics. The reactivity of Nb3Sn is generally higher than that of W3Sn. In the favorite reaction pathways, the adsorbed N2 changes the adsorption sites from one metal atom to the bridge site of two metal atoms, then on the hollow site of three metal atoms, and at that place, the N−N bond dissociates. As the number of ligand S atoms increases, the reactivity of Nb3Sn decreases because of the hindering effect of S atoms, while W3S and W3S2 have the highest reactivity among four W3Sn clusters. The Mayer bond order, bond length, vibrational frequency, and electronic charges of the adsorbed N2 are analyzed along the reaction pathways to show the activation process of the N−N bond in reactions. The charge transfer from the clusters to the N2 antibonding orbitals plays an essential role in N−N bond activation, which is more significant in Nb3Sn than in W3Sn, leading to the higher reactivity of Nb3Sn. The reaction mechanisms found in this work may provide important theoretical guidance for the further rational design of related catalytic systems for nitrogen reduction reactions (NRR). 相似文献
26.
在使用固体进样测汞仪直接测定硫化铅精矿中汞时,由于试样中硫含量通常较高(高达30%以上),在测定过程中大量的硫被氧化会污染甚至腐蚀固体进样测汞仪的核心部件催化管,导致催化管寿命严重缩短。为解决该问题,建立碳酸钙固硫-固体进样测汞仪直接测定硫化铅精矿中汞的分析方法;并对Ca/S比,分解温度,分解时间,齐化时间等参数进行优化。在最优条件下,Hg的含量在2~20 ng和20~500ng线性范围内回归系数(R2)分别为0.9996和0.9998;方法检出限(LOD)为0.006 μg/g。用该法对3个典型样品进行测定,相对标准偏差RSD≤9%(n=7),加标回收率为96%~106%。该方法简单、快捷,准确度和精密度高,适合硫化铅精矿中汞的快速测定。 相似文献
27.
Dibenzyl trisulfide (DTS) is a natural compound with potential cancer-preventive properties occurring in Petiveria alliacea L., an ethnomedicinal plant native to the Americas. Previous studies revealed its inhibitory activity toward cytochrome P450 (CYP)1 enzymes, key in the activation of environmental pollutants. Accordingly, the aim of this study was to design novel DTS analogues, aimed at improving not only inhibitory activity, but also specificity toward CYP1A1. This was achieved by targeting interactions with CYP1A1 residues of identified importance. Three-dimensional structures for the novel analogues were subjected to molecular docking with several CYP isoforms, before being ranked in terms of binding affinity to CYP1A1. With three hydrogen bond donors, two hydrogen bond acceptors, a molecular mass of 361 Da, and a log P of 3.72, the most promising DTS analogue obeys Lipinski's rule of five. Following synthesis and in vitro validation of its CYP1A1-inhibitory properties, this compound may be useful in future cancer-preventive approaches. 相似文献
28.
Christian Schneider Dr. Serhiy Demeshko Prof. Dr. Franc Meyer Dr. C. Gunnar Werncke 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(20):6348-6353
A [Fe-S-Fe] subunit with a single sulfide bridging two low-coordinate iron ions is the supposed active site of the iron-molybdenum co-factor (FeMoco) of nitrogenase. Here we report a dinuclear monosulfido bridged diiron(II) complex with a similar complex geometry that can be oxidized stepwise to diiron(II/III) and diiron(III/III) complexes while retaining the [Fe-S-Fe] core. The series of complexes has been characterized crystallographically, and electronic structures have been studied using, inter alia, 57Fe Mössbauer spectroscopy and SQUID magnetometry. Further, cleavage of the [Fe-S-Fe] unit by CS2 is presented. 相似文献
29.
《中国化学快报》2021,32(10):3155-3158
Accurate detection of hydrogen sulfide (H2S) is of great significance for environmental monitoring and protection. We propose a colorimetric method for the detection of H2S by the use of mixed-node Cu-Fe metal organic frameworks (Cu-Fe MOFs) as highly efficient mimic enzymes for target-induced deactivation. The Cu-Fe MOFs were synthesized by a simple solvothermal method and could catalyze the H2O2 mediated oxidation of 3,3′,5,5′-tetramethylbenzidine (TMB) to oxTMB with a blue color. The presence of dissolved H2S would deactivate the mimic enzymes, and then the blue color disappeared. The mechanism of the sensor was discussed by steady-state kinetic analysis. The designed assay was highly sensitive for H2S detection with a linear range of 0−80 μmol/L and a detection limit of 1.6 μmol/L. Moreover, some potential substances in the water samples had no interference. This method with the advantages of low cost, high sensitivity, selectivity, and visual readout with the naked eye was successfully applied to the determination of H2S in industrial wastewater samples. 相似文献
30.
Yaqin Liu Yan Zheng Shaoyuan Li Jinhan Li Xiaoyu Du Yanyun Ma Guofu Liao Qing Wang Xiaohai Yang Kemin Wang 《中国化学快报》2021,31(12):3113-3116
The effect of gold nanoparticle-decorated molybdenum sulfide (AuNP-MoS2) nanocomposites on amyloid-β-40 (Aβ40) aggregation was investigated. The interesting discovery was that the effect of AuNP-MoS2 nanocomposites on Aβ40 aggregation was contradictory. Low concentration of AuNP-MoS2 nanocomposites could enhance the nucleus formation of Aβ40 peptides and accelerate Aβ40 fibrils aggregation. However, although high concentration of AuNP-MoS2 nanocomposites could enhance the nucleus formation of Aβ40 peptides, it eventually inhibited Aβ40 aggregation process. It might be attributed to the interaction between AuNP-MoS2 nanocomposites and Aβ40 peptides. For low concentration of AuNP-MoS2 nanocomposites, it was acted as nuclei, resulting in the acceleration of the nucleation process. However, the structural flexibility of Aβ40 peptides was limited as the concentration of AuNP-MoS2 nanocomposites was increased, resulting in the inhibition of Aβ40 aggregation. These findings suggested that AuNP-MoS2 nanocomposites might have a great potential to design new multifunctional material for future treatment of amyloid-related diseases. 相似文献