JOURNAL OF MOLECULAR STRUCTURE
·
2021
·
IF 3.196
Xingjun Gao,Yuting Zhang,Qianqian Xie,Weiqiang Xu,Shouwen Jin,Qinqin Ye,Yi Yu,Bin Chen,Hui Liu,Daqi Wang
Cocrystallization of 2-aminobenzothiazole/2-aminothiazole with a set of organic acids got a total of 11 crystalline adducts with the compositions: (2-aminobenzothiazole): (saccharin) [(HL1) + • (sac) − , sac = saccharinate] (1) , (2-aminobenzothiazole): (dichloroacetic acid) [(HL1) + • (dca) − , dca = dichloroacetate] (2) , (2-aminobenzothiazole): (trichloroacetic acid) [(HL1) + • (tca) − , tca = trichloroacetate] (3) , (2-aminothiazole): (glycolic acid) [(HL2) + • (gla) − , gla = glycolate] (4) , (2-aminothiazole): (2-methyl-2-phenoxypropanoic acid) [(HL2) • (mppa), mppa = 2-methyl-2-phenoxypropanoiate] (5) , (2-aminothiazole): ((2,4-dichlorophenoxy)-acetic acid) [(HL2) • (dcpa), dcpa = (2,4-dichlorophenoxy)-acetate] (6) , (2-aminobenzothiazole) 2 : (2,3-dibromo-butanedioic acid) 2 [(HL1) 2 + • (dba) 2- • (H 2 dba), dba = 2,3-dibromo-butanedioate] (7) , (2-aminothiazole): (1,4-cyclohexanedicarboxylic acid) [(L2) 2 • (1,4-H 2 cha), 1,4-H 2 cha = 1,4-cyclohexanedicarboxylic acid] (8) , (2-aminothiazole): (4-nitrophthalic acid) [(HL2 + ) • (4-Hnpa − ), Hnpa − = 4-nitro hydrogenphthalate] (9) , (2-aminothiazole): (5-hydroxyisophthalic acid) [(HL2 + ) • (5-Hipta − ), 5-Hipta − = 5-hydroxy hydrogenisophthalate] (10) and (2-aminobenzothiazole): (3-nitrophthalic acid): CH 3 CH 2 OH [(HL1) • (3-Hnpa − ) • CH 3 CH 2 OH, 3-Hnpa − = hydrogen 3-nitrophthalate] (11) . These adducts have been examined by XRD, IR and elemental analysis and the melting points were also gauged. Their structural and supramolecular aspects are fully analyzed. The result unveils that among the investigated crystalline solids 1 - 7 and 9 - 11 the aryl N in thiazole moieties are protonated when the organic acids are deprotonated, the crystal packing is ruled by the strong charge-assisted N-H⋯O H-bond from the NH + and the deprotonated acids. 8 is a cocrystal sustained by the neutral N-H⋯O/O-H⋯N H-bonds. Except the N-H⋯O H-bonds, the O-H•••O H-bonds were also found at 4, 7 and 9 - 11. 1 has the additional N-H•••S/N-H•••N H-bonds. The N-H•••Cl H-bond was appeared in 3 . Further analysis of the crystal packing told that a different set of additional CH 2 -C, CH-O/CH 2 -O, CH-S, CH-CH, CH-Cl, Cl-Cl, Cl-S, Br-S, Br-π, CH-π/CH 2 -π/CH 3 -π, N-π, C-S, O-C π , O-N, O-O, O-S, π-π and O-π contacts contribute to the stabilization and expansion of the total structures. For the interplay of the various weak nonbonding interactions these structures adopted homo or hetero supramolecular synthons or both. The recognition of the base-acid created the classical R 2 2 (8) synthon in all compounds except 7 . For the cooperation of these weak bonds, 1D-3D structures were made.
研究领域:
化学
·
晶体学
·
超分子化学
✓ 已验证
DOI
高影响因子
ORGANOMETALLICS
·
2022
·
IF 3.837
Tongshun An,Chenwei Liu,Yanzhao Yin,Xiao-Feng Wu,Zhiping Yin
A general palladium and silver co-catalyzed denitrogenative carbonylation of benzotriazoles for the synthesis of benzoxazin-4-ones has been developed. Employing benzotriazoles as easily accessible substrates and Cr(CO)6 as bench-stable solid carbonyl sources, various benzoxazin-4-ones were synthesized through a ring-opening/denitrogenative/carbonylation cascade processes in moderate to good yields. Notably, this protocol avoids the use of toxic CO gas and special equipment and can also be applied to the late-stage functionalization of substrates derived from the uricosuric agent probenecid.
研究领域:
有机化学
·
药物化学
✓ 已验证
DOI
高影响因子
Frontiers in Chemistry
·
2020
·
IF 3.693
Xue Qi,Bi Fu-qiang,Zhang Jun-lin,Wang Zi-jun,Zhai Lian-jie,Huo Huan,Wang Bo-zhou,Zhang Sheng-yong
Design and synthesis of new compounds with both high detonation performances and good safety properties have always been a formidable task in the field of energetic materials. By introducing -ONO2 and -NHNO2 moieties into 1,2,4-oxadiazole- and 1,2,5-oxadiazole-based backbones, a new family of energetic materials, including ammonium 3-nitramino-4-(5-hydroxymethyl-1,2,4-oxadiazol-3-yl)-furazan (4), 3,3′-bis[5-nitroxymethyl-1,2,4-oxadiazol-3-yl]-4,4′-azofuroxan (6), [3-(4-nitroamino-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl]-methylene nitrate (8), and its energetic ionic salts (10–12), were synthesized and fully characterized. The energetic and physical properties of the materials were investigated through theoretical calculations and experimental determination. The results show that the oxadiazole-based compounds exhibit high enthalpy of formations, good detonation performances, and extraordinary insensitivities. In particular, the hydrazinium salt (11) shows the best energetic properties (11: d = 1.821 g cm−3; P = 35.1 GPa, vD = 8,822 m s−1, IS = 40 J, FS > 360N). The ESP and Hirshfeld surface analysis indicated that a large number of hydrogen bonds as well as π-π stacking interactions within molecules might be the key reason for their low sensitivities and high energy-density levels.
研究领域:
化学
·
材料科学
✓ 已验证
DOI
高影响因子
POLYMER DEGRADATION AND STABILITY
·
2019
·
IF 3.78
Qianqian Zhang,Shuang Yang,Jun Wang,Jianwen Cheng,Qiaoxin Zhang,Guoping Ding,Yefa Hu,Siqi Huo
A high-efficiency flame retardant composed of phosphaphenanthrene, benzothiazole and imidazole groups (PBI) was synthesized and served as flame retardant co-curing agent to reduce the fire hazard of epoxy resin (EP). The chemical structure of PBI was characterized by Fourier transform infrared spectroscopy (FTIR), high-resolution mass spectroscopy (HR-MS), 1 H and 31 P nuclear magnetic resonance (NMR). The curing behavior, thermal stability and flame retardant properties of the prepared EP systems were investigated. The curing behavior study disclosed that PBI accelerated the crosslinking reaction of EP and was chemically bonded with EP matrix to obtain intrinsic flame retardant thermoset . The resulting EP thermosets showed only slight decrease in glass transition temperature (T g ). The thermogravimetric analysis (TGA) results indicated both the catalytic decomposition and catalytic charring effects of PBI demonstrated by decreased thermal stability and enhanced charring capability of EP/DDS/PBI thermosets. The combustion test results showed remarkable improvement in the flame retardant properties of EP/DDS/PBI thermosets. When the phosphorus content was only 0.75 wt%, EP/DDS/PBI-0.75 thermoset achieved a limiting oxygen index (LOI) value of 34.6% and passed UL94 V-0 rating. Moreover, the peak of heat release rate (pk-HRR), average of heat release rate (av-HRR) and total heat release (THR) values were decreased by 48.7%, 31.1% and 28.3%, respectively, in comparison with those of the EP/DDS thermoset. The flame retardant effect of PBI on EP was attributed to the catalytic charring effect to form protective char layer in condensed phase and release of free radicals with quenching effect and nonflammable gases with diluting effect in gaseous phase.
研究领域:
材料科学
·
化学工程
✓ 已验证
产品关联
DOI
高影响因子
ARCHIV DER PHARMAZIE
·
2019
·Vol. 352
·期 8
·1800313
·
IF 2.145
Ming-Xia Song,Yuping Huang,Shiben Wang,Zeng-Tao Wang,Xian-Qing Deng
A novel series of benzoxazole derivatives containing 1,2,4-triazolone ( 5a-m ) was designed. These compounds were synthesized in order to screen their anticonvulsant activities by the maximal electroshock seizure (MES) model and the subcutaneous pentylenetetrazole (sc-PTZ) seizure model in mice. The rotarod test was used to evaluate their neurotoxicities. Most of the compounds showed anti-MES activities at 100 and 300 mg/kg. Compound 5f , which showed potential anticonvulsant activity in the MES model with ED 50 values of 22.0 mg/kg, was considered as the most promising one in this study. It exhibited greater safety than that of carbamazepine and valproate regarding neurotoxicity. The efficacy of compound 5f in inhibiting the tonic seizures and death induced by the convulsants 3-mercaptopropionic acid and BIC was also verified. In an enzyme-linked immunosorbent assay, compound 5f and the positive drug phenytoin significantly increased the γ-aminobutyric acid (GABA) level in the mouse brain. Further, pretreatment with an inhibitor of the GABA synthesizing enzyme dramatically raised the ED 50 value of 5f in the MES model. These results confirmed that the compound 5f plays its anticonvulsive action via regulating the GABA function in the brain. Also, a docking study of the compound 5f in the benzodiazepine (BZD) binding site of the GABA A receptor confirmed possible binding of the compound 5f with BZD receptors.
研究领域:
药理学
·
神经科学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
CORROSION SCIENCE
·
2022
·
IF 7.72
Lingwei Ma,Jinke Wang,Yajie Wang,Xin Guo,Shanghao Wu,Dongmei Fu,Dawei Zhang
An active corrosion protection coating was developed based on mesoporous SiO 2 nanoparticles simultaneously incorporated with benzotriazole and 2-mercaptobenzothiazole inhibitors (BTA+MBT@mSiO 2 NPs). The enhanced inhibition effect between BTA and MBT mixtures against the corrosion of aluminum alloy (AA2024-T3) was assessed through a visual-identification based high-throughput screening method and EIS measurement. DFT and MD simulation revealed that the hydrogen bond interaction between BTA and MBT promoted their co-adsorption on the alloy surface. An epoxy coating containing 2 wt% BTA+MBT@mSiO 2 NPs exhibited enhanced active corrosion protection of AA2024-T3 in 3.5 wt% NaCl solution. XPS results confirmed the adsorption of binary inhibitors to suppress corrosion.
研究领域:
材料科学
·
腐蚀与防护
·
计算化学
✓ 已验证
产品关联
DOI
高影响因子
CHEMOSPHERE
·
2023
·
IF 8.8
Yajie Chen,Xingang Liu,Yanming Zhou,Lan Zhang,Liangang Mao,Lizhen Zhu,Yongquan Zheng
The aim of this study was to assess the bioavailability of epoxiconazole (EPO) and difenoconazole (DIF) in rice plants by evaluating their uptake, translocation, and accumulation. The results showed that the concentration of DIF in the roots was approximately three times higher than EPO, and both accumulated mainly in the roots. In addition, EPO continued to be transported from stems to leaves, causing a rise in its concentration in leaves. Contrastingly, only a minimal amount of DIF was transported to the leaves. This phenomenon is mainly governed by their differing octanol-water partition coefficient . The effects of dissolved organic carbon (DOC) on the accumulation of EPO and DIF in the roots were similar to those of the freely dissolved concentration measured by OECAMs . The concentrations of EPO and DIF in the roots and OECAMs consistently decreased with increasing DOC levels. Furthermore, a significant linear relationship was observed between the EPO and DIF concentrations in root and OECAMs. We also confirmed the accuracy and usefulness of the OECAMs method in predicting the bioavailability of EPO and DIF in rice roots. Therefore, OECAMs show good potential for use as a passive sampler to evaluate the bioavailability of EPO and DIF.
研究领域:
环境科学
·
植物生理学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
POLYMER INTERNATIONAL
·
2021
·Vol. 70
·期 11
·1612-1620
·
IF 2.99
Kuan Liu,Yuhan Wei,Jinyao Xu,Lingfei Qiu,Shaping Hu,Jiayi Wan,Juhua Feng
A novel conjugated polymer PFCZ-IM containing 2-(thiophen-2-yl)-1H-benzo[d]imidazole units was synthesized and characterized. The basic photophysical properties of the polymer and its fluorescence recognition behaviors toward metal ions and amino acids were investigated. In the study of the response of metal ions, PFCZ-IM had high sensitivity to Fe 3+ , Ag + and Cu 2+ , which significantly quenched the fluorescence of the polymer. The binding of the 2-(thiophen-2-yl)-1H-benzo[d]imidazole moiety to Cu 2+ was investigated by density functional theory calculation. Interestingly, [PFCZ-IM-Cu 2+ ] also exhibited outstanding characteristics of fluorescence ‘turn on’ in the presence of cysteine (Cys), as the interaction between Cu 2+ and Cys caused the polymer to dissociate from the complex. In particular, addition of 30 μmol L –1 of Cys can increase the Cu 2+ -quenching fluorescence of PFCZ-IM by 34.8 times with short response time, demonstrating that [PFCZ-IM-Cu 2+ ] has tremendous potential in the actual detection of Cys. This polymer is expected to be utilized for dual fluorescence detection of specific metal ions and Cys. © 2021 Society of Industrial Chemistry.
研究领域:
材料科学
·
分析化学
·
生物化学
✓ 已验证
DOI
高影响因子
PROCESS SAFETY AND ENVIRONMENTAL PROTECTION
·
2024
·
IF 6.9
Siqi Guo,Yuxue Wang,Huanda Zheng,Laijiu Zheng,Pengfei Lv
Traditional dyeing utilizes a substantial amount of water and necessitates the incorporation of significant quantities of dyes, auxiliaries, and salts, leading to the discharge of highly concentrated organic wastewater and severe water pollution issues. In this study, a novel pyrazolone benzothiazole disperse dye and its triazine disperse reactive dye were designed with the same yellow shade and synthesized. The results showed that the synthesized dyes could successfully realize one-step dyeing of cotton, polyester, and polyester-cotton in supercritical CO 2 . At 100℃, 24 MPa, 60 min, and 2.5 % (o.w.f.) of dye concentration, the K/S value of polyester-cotton fabric was 8 by using the same amount of disperse dye and disperse reactive dye. When disperse reactive dye was used at 100℃, 24 MPa, 60 min, and the concentration of 1.5 % (o.w.f.), the K/S value of cotton fabrics can reach 7.3, and their σ K / S values were less than 0.03 and 0.006, respectively. Moreover, polyester reached the maximum K/S value of 15.96 at 120°C, 24 MPa, 60 min, and a dye concentration of 2.0 % (o.w.f.) with disperse dye. The σ K / S value was below 0.045. The fastness of washing and rubbing was above 4. This study provides novel disperse dye structures and dyeing methods for ecofriendly textiles dyeing in supercritical CO 2 , especially for one-bath low temperature dyeing polyester-cotton fabrics.
研究领域:
纺织科学
·
染料化学
·
环境科学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
·
2024
·
IF 2.7
Iqra Saleem Naz Babari,Muhammad Islam,Hamid Saeed,Humaira Nadeem,Fariha Imtiaz,Awais Ali,Nusrat Shafiq,Abdulaziz Alamri,Rabia Zahid,Imran Ahmad
Heterocyclic compounds with oxazole and imidazole rings in their structure have disclosed momentous biological aptitudes. Taking into account their superlative attributes, the present study was designed to introduce a new synthetic scheme to make new derivatives with tremendous futuristic pharmacological potentialities. Series of Oxazolones were synthesized by using substituted benzaldehyde with benzyl halides to produce respective benzaldehyde derivatives 1 (a–d) which further reacted with hippuric acid to yield oxazolones 2 (a–e). Newly synthesized oxazolones then reacted with 4-chloroaniline to yield corresponding imidazolones 3 (a–e). All the compounds were characterized by using FTIR and NMR spectroscopic techniques. Docking studies of Compounds were conducted using AutoDock Vina and analyzed with PYMOL. All synthesized oxazolone and imidazolone derivatives exhibited antioxidant potential, demonstrated by their IC50 values compared to ascorbic acid standard. Oxazolone derivatives (2a–2e) exhibited good acetyl cholinesterase inhibitory potential whereas Imidazolone series did not show significant inhibition as shown by their IC50 values compared to donepezil as a standard. Docking studies of all compounds against acetylcholinesterase demonstrated favorable binding affinity, indicating their potential for further in-vivo studies. It is notable that novel compounds of both oxazolones and Imidazolone series exhibited antioxidant potential with maximum percentage inhibition of 75.9 (IC50 12.9 ± 0.0573 µM/mL) by compound 2d while compound 2a showed AChE inhibitory potential with maximum %age inhibition of 75.49 (IC50 7.8 ± 0.0218 µM/mL).Communicated by Ramaswamy H. Sarma
研究领域:
药物化学
·
药理学
·
生物化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
MOLECULES
·
2016
·Vol. 22
·期 1
·64
·
IF 2.465
Shihu Su,Xia Zhou,Guoping Liao,Puying Qi,Linhong Jin
Sulfones are one of the most important classes of agricultural fungicides. To discover new lead compounds with high antibacterial activity, a series of new sulfone derivatives were designed and synthesized by introducing the aroxymethyl moiety into the scaffold of 1,3,4-oxadiazole/thiadiazole sulfones. Antibacterial activities against three phytopathogens (Xanthomonas oryzae pv. oryzae,Ralstonia solanacearum,Xanthomonas axonopodis pv. citri.) were assayed in vitro. As compared to the control of commercial fungicides and some reported sulfone fungicides, seven compounds5I-1–5I-7exerted remarkably higher activities with EC50values ranging from 0.45–1.86 μg/mL againstX. oryzaeand 1.97–20.15 μg/mL againstR. solanacearum. Exhilaratingly,5I-1,5I-2and5I-4displayed significant in vivo activity againstX. oryzaewith protective effect of 90.4%, 77.7%, and 81.1% at 200 μg/mL, respectively, much higher than that exhibited by Bismerthiazol (25.6%) and Thiadiazole-copper (32.0%). And the differential phytotoxicity of active derivatives was preliminarily checked. The results demonstrated that derivative of 2-aroxymethyl-1,3,4-oxadiazole/thiadiazole sulfone can serve as potential alternative bactericides for the management of plant bacterial diseases.Keywords:synthesis;1,3,4-oxadiazole/thiadiazole sulfone;aryloxymethyl;antibacterial activity;structure-activity relationship
研究领域:
药物化学
·
农业科学
·
植物病理学
✓ 已验证
DOI
PubMed
高影响因子
APPLIED SURFACE SCIENCE
·
2022
·
IF 7.392
Yu-Xuan Dai,Wen-Li Xin,Lian-Hua Xu,Ji Li,Yi-Xuan Li,Junji Li,Serge Cosnier,Xue-Ji Zhang,Robert S. Marks,Dan Shan
Rational design highly active transition metal or transition metal oxides/nanocarbon hybrids is one of the feasible way to deliver a cooperative oxygen reduction (ORR) with a synergistic effect of the hybrid interface. Herein, based on benzimidazole-5-carboxylate (BIMC), CoO/Co-N-C nanocomposites are fabricated via 2-methylimidazole (2-MeIm)-tuned “4-Self” strategy, namely, self-templating, self-adapting, self-assembly and self-catalysis. As a base competitive ligand with N and C sources, 2-MeIm modulates the dispersion of BIMC in methanol to generate collodial-like BIMC tiny particles, the coordination ability of BIMC to Co(II), the composition and morphology of the self-assembled precursor (Co-BM), and as well as the conductivity of the resultant electrocatalyst. Impressing, carbonization of Co-BM at 800 °C under N 2 atmosphere endows the pyrolysis product (Co-BM-800) with the well-dispersed Co/CoO riveted on nitrogen-doped carbon, as well as the enhanced ORR performance in terms of positive onset-potential (0.890 V vs. RHE), large diffusion limiting current density (5.21 mA cm −2 ), and high stability.
研究领域:
材料科学
·
电化学
✓ 已验证
DOI
高影响因子
危险品化学品经营许可证（带存储）