Data
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2021
·Vol. 6
·期 3
·24
·
IF 0
William Bains,Janusz Jurand Petkowski,Sara Seager
We describe a dataset of the quantitative reactivity of organic chemicals with concentrated sulfuric acid. As well as being a key industrial chemical, sulfuric acid is of environmental and planetary importance. In the absence of measured reaction kinetics, the reaction rate of a chemical with sulfuric acid can be estimated from the reaction rate of structurally related chemicals. To allow an approximate prediction, we have collected 589 sets of kinetic data on the reaction of organic chemicals with sulfuric acid from 262 literature sources and used a functional group-based approach to build a model of how the functional groups would react in any sulfuric acid concentration from 60–100%, and between −20 °C and 100 °C. The data set provides the original reference data and kinetic measurements, parameters, intermediate computation steps, and a set of first-order rate constants for the functional groups across the range of conditions −20 °C–100 °C and 60–100% sulfuric acid. The dataset will be useful for a range of studies in chemistry and atmospheric sciences where the reaction rate of a chemical with sulfuric acid is needed but has not been measured.Dataset:doi: 10.5281/zenodo.4467868Dataset License:Dataset is made available under the Creative Commons license CC BY (SA).Keywords:kinetics;reactivity;sulfuric acid;sulfonation;solvolysis
研究领域:
化学
·
大气科学
✓ 已验证
DOI
Journal of Materials Chemistry A
·
2020
·Vol. 8
·期 26
·13299-13310
·
IF 11.301
Cheng-Qun Xu,Wei-De Zhang,Kenzo Deguchi,Shinobu Ohki,Tadashi Shimizu,Renzhi Ma,Takayoshi Sasaki
A facile “one-pot” method to improve the utilization of visible light using organic chemistry protocols is reported. The incorporation of acetylacetone (acac) into the conjugated polymer matrix g-C3N4 derived from urea (UCN) can tune the electronic structure effectively. As a result, the modified g-C3N4 showed a narrowed band gap and enhanced charge carrier migration and separation. Meanwhile, the high utilization ratio of visible light leads to efficient photocatalytic hydrogen evolution, and an apparent quantum efficiency (AQE) as high as 18.8% at 450 nm is achieved, exceeding that of most of the previously reported doped g-C3N4 photocatalysts. Furthermore, density functional theory (DFT) calculations certify the proposed structure of g-C3N4 by incorporation of acetylacetone and explain the enhanced ability to harvest photons due to the introduction of an electron push–pull system into the CN network. In addition, the incorporation of acac into g-C3N4 is also found to be applicable to other precursors (dicyandiamide and thiourea) through similar synthetic routes. Optical absorption under visible light is extended similarly, highlighting the universality of the current strategy. The work provides a route of organic chemistry to design and synthesize functional g-C3N4 with high photocatalytic performance.
研究领域:
材料科学
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能源化学
·
光催化
✓ 已验证
DOI
高影响因子
FUEL
·
2022
·
IF 8.035
Guang-Hui Liu,Jin-Jun Bai,Kun-Lang Lu,Hui Kan,Xiao-Qi Zhang,Yu-Hong Kang,Cui-Ying Lu,Zhan-Ku Li,Hong-Cun Bai,Xian-Yong Wei
Two flexible regulation systems were designed and used for the integrated catalytic hydroconversion (CHC) of lignocellulose to valuable oxygenated organic chemicals. Under the dual constraints of initial H 2 pressure (IHP) and temperature, three crop stalks can be almost completely degraded over a hydrothermally stable Ru/La(OH) 3 in one-pot, while the synergetic transfer of active hydrogen effectively promotes the cleavage of >C-O- bridged bonds in organic matter with highly complex structures during this period. As a result, abundant >C al -O- (>32%) and >C=O (>24%) derived platform chemicals such as alkanols, cyclanols, carboxylic acids, and esters were obtained at high IHP and low temperature. Correspondingly, various >C ar -O- (>50%) and >C=O (>30%) derived platform chemicals such as phenols, alkoxy-substituted phenols, ketones, and carboxylic acids dominated the derived bio-oils at low IHP and high temperature. The designed selective CHC strategies have the characteristics of convergent conversion to the two major derivative chemical demand directions. Therefore, these two atom-economic and effective degradation approaches are conducive to obtaining abundant functional small molecules, which can be further converted to various downstream platform products.
研究领域:
化学工程
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生物质能
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催化科学
✓ 已验证
DOI
高影响因子
Desalination and Water Treatment
·
2024
·
IF 1
Xi Yan,Yan Xie,Shilin Zhao,Xuejia Sheng,Zhiguo Zhou
In recent years, a considerable increase in demand and transportation of organic chemicals has caused frequent spill accidents, usually posing a severe threat to the aquatic ecological system. In order to recycle and remove chemicals from water effectively, modified melamine sponge with a superhydrophobic surface was prepared by a facile and inexpensive method. Polyvinyl chloride and modified SiO 2 nanoparticles were applied to fabricate water-repellent coatings on the surface of melamine sponge. The results showed that the water contact angle of the modified sponge was improved to 150°. The sorption capacity for xylene reaches 41.45 g/g, which can still achieve 93% after 500 cycles of absorption and desorption. And the xylene – water separation efficiency can reach 99%. The results indicate that the modified sponge has a great application perspective in xylene leakage recovery and water purification.
研究领域:
环境科学
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材料科学
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化学工程
·
水处理技术
✓ 已验证
DOI
高影响因子
DYES AND PIGMENTS
·
2016
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IF 4.055
Huan Dong,Miao Luo,Sheng Wang,Xiang Ma
A series of new diarylethene compounds with both photochromism and aggregation-induced emission have been synthesized by connecting tetraphenylethene and triphenylethene to the bisthienylethene. All the four compounds exhibit good photochromism upon irradiation with alternative UV and visible light. And they are all provided with aggregation-induced emission properties in tetrahydrofuran solution with different fraction of water, non-emissive in the pure tetrahydrofuran solution but yellowish green fluorescence in the aggregate or solid state. Furthermore, the compounds connecting tetraphenylethene to the bisthienylethene were found to exhibit the stronger fluorescence emission in the aggregate or solid state than the ones connecting triphenylethene to the bisthienylethene.
研究领域:
有机化学
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材料科学
✓ 已验证
DOI
高影响因子
JOURNAL OF HETEROCYCLIC CHEMISTRY
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2015
·Vol. 54
·期 1
·784-788
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IF 0.787
Fang-Ming Wang,Dan Bao,Bing-Xiang Hu,Ze-Yu Zhou,Deng-Deng Huang,Li-Zhuang Chen,Yuan-Yuan Dan
A series of novel 10-substituted 3,6-diphenyl-9-aryl-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione derivatives 2 were synthesized by condensation of compounds 1 with amines, which the compounds 1 were synthesized by 5-phenylcyclohexane-1,3-dione and aromatic aldehydes according to Knoevenagel, Michael, and cyclization reactions in the presence of a very small amount of l-proline as catalyzed at room temperature. The structures of all the synthesized compounds were characterized by IR, 1H NMR, and MS. In addition, the molecular structures of compound 1a have been determined by single-crystal X-ray diffraction analysis.
研究领域:
有机化学
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药物化学
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生物化学
✓ 已验证
DOI
高影响因子
Chemistry-An Asian Journal
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2021
·Vol. 16
·期 15
·2113-2117
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IF 4.568
Da Yang,Guang-Zhao Zhou,Long-Li Zhang,Huan Liu
Graphical The hydroamidocarbonylation of alkynes with amides was accomplished over a bifunctional ligand based Pd catalyst. The hydroamidocarbonylation of alkynes with amides allows for the synthesis of α,β-unsaturated imides with the advantage of 100% atomic economy. Herein, the bifunctional ligand ( L1 ) containing a sulfonic acid group (-SO 3 H) and phosphino-fragment enable the Pd catalyst to accomplish the hydroamidocarbonylation of alkynes with amides. It was found that, due to an intramolecular synergetic effect, the L1 -based Pd-catalyst exhibited much higher activity than the individual mechanical mixtures of Xantphos-based Pd-complex and MeSO 3 H. The formation and stability of Pd-H species were promoted by the presence of L1 , which was verified by in situ high-pressure FT-IR analysis. Under the optimized conditions, the target products of the branched imides were obtained with yields in the range of 46–87% over the L1 -based Pd-catalyst. Advantageously, as an ionic ligand, the L1 -based Pd-catalyst could be recycled for 4 runs in the ionic liquid of [Bmim]NTf 2 without any obvious activity loss and detectable metal leaching.
研究领域:
有机化学
·
催化化学
✓ 已验证
DOI
PubMed
高影响因子
PEST MANAGEMENT SCIENCE
·
2018
·Vol. 75
·期 4
·1045-1055
·
IF 3.249
An-jia Wang,Kai-Xin Zhang,Yu-lin Gao,Ai-zhen Weng,Liu-yang Wang,Yun-hui Zhang,Zhi Zhang,Dong-mei She,Jun Ning,Xiang-dong Mei
BACKGROUND Diamondback moth, Plutella xylostella L., is a very important pest of cruciferous vegetables causing excessive economic losses worldwide. Bioactivities of halo-, diazo-, and cyclopropane acetates of P. xylostella sex pheromone have been evaluated using electrophysiology and enzyme inhibition assays. RESULTS A total of 23 sex pheromone analogs of P. xylostella were designed and synthesized and the result shows that (11 Z )-hexadec-11-en-1-yl 2,2,2-trifluoroacetate, (11 Z )-hexadec-11-en-1-yl 2,2,3,3,3-pentafluoropropanoate, and (11 Z )-hexadec-11-en-1-yl trifluoromethanesulfonate elicited potential inhibitory effects at all doses tested in the electrophysiology and enzyme inhibition assays. Interference of locating the sex pheromone source was found strongest when these three analogs were mixed with the sex pheromone at a 10:1 ratio. In addition, field test showed that the rate of mating disruption was over 90% when (11 Z )-hexadec-11-en-1-yl 2,2,2-trifluoroacetate or (11 Z )-hexadec-11-en-1-yl 2,2,3,3,3-pentafluoropropanoate was mixed with the sex pheromone at a 10:1 ratio. CONCLUSION Two sex pheromone antagonists were screen out by electrophysiology, enzyme inhibition assays, wind tunnel and field tests. We believe that these antagonists could be used to establish a novel eco-friendly measure to control P. xylostella and provide evidence for clarifying the specific functions and molecular mechanisms of sex pheromone antagonists. © 2018 Society of Chemical Industry
研究领域:
昆虫学
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农业科学
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有机化学
✓ 已验证
DOI
PubMed
高影响因子
JOURNAL OF MOLECULAR STRUCTURE
·
2017
·
IF 1.753
Xiao-Na Ma,Xue-Jie Tan,Dian-Xiang Xing,Qi-Cheng Sui,Jian-Min Liu,Chen-Xing Xu,Yun Liu
Two families of bis(imido) symmetrical Schiff bases based on 4-methoxybenzaldehyde and thiophene-2-carbaldehyde linked by three lengths of alkyl groups (propane → butane → dodecane) have been prepared and characterized by 1 H and 13 C NMR, Q-TOF mass spectroscopy , IR and elemental analysis . The structures and conformations of four of them have been established by X-ray single-crystal diffraction analysis. It is interesting that different linking groups and different conformations hardly have effect on several properties. For example, they have nearly the same melting points, the same UV–Vis absorption spectra and the same fluorescence emission spectra. Spectral interpretations were guided by time-dependent DFT calculated transition energies and oscillator strengths , which agree well with the experimental UV–Vis spectra. TD-DFT calculations reveal that they share nearly the same transition mechanism, i. e. both bands are largely originated from the π → π* transitions and have little or nothing to do with the alkyl bridge. However, there are also important differences based on the identity of the terminal groups. For example, similar dimers 1 and 2 crystallize in very different space groups P 4 3 2 1 2 (No. 96) and P 2 1 / n (No. 14), and another set of similar dimers 4 and 5 crystallize in P 2 1 / n (No. 14) and P 2 1 2 1 2 1 (No. 16), respectively. This illustrates the flexible nature of these dimers in forming a variety of different packing motifs. The results of this research suggest that the rational design and prediction of crystal structures are more difficult than optical properties , even though similar weak interactions can be controlled in assembling the molecules.
研究领域:
有机化学
·
光物理化学
✓ 已验证
DOI
高影响因子
JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE
·
2019
·Vol. 99
·期 8
·3785-3791
·
IF 2.422
Shan Hong,Shanshan Wang,He Cai,Songbai Liu
BACKGROUND Methylated derivatives of catechins have received great attention for health beneficial effects, especially antiallergic activity. However, the scarce natural abundance of methylated catechins limits further bioactive studies. The objective of this work was to investigate regiospecific methylation of the hydroxyls of (+)-catechin through a stepwise differentiation strategy based on electronic difference between the hydroxyl groups. RESULTS Selective methylation of the hydroxyls on different rings was realized by employing Meerwein salt as the methylation reagent. Preferential acylation of the phenolic hydroxyls on A and B rings allowed selective exposure of the aliphatic hydroxyl on C ring to methylation. The vicinal phenolic hydroxyls on B ring were preferentially methylated under mild basic condition due to the acidic properties. Methylation of the phenolic hydroxyls on A ring was achieved by sequential protection and deprotection operations. Finally, antioxidant activities of all the individual methylated (+)-catechins were explored by 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) assay. CONCLUSION Regiospecific methylation of the phenolic and aliphatic hydroxyls was systematically achieved under mild conditions. Preparation of all the individual methylated (+)-catechins was accomplished with a greener methylation reagent: nonvolatile Meerwein salt. This work laid a solid foundation for preparation of diverse O -methylated catechins for bioactivity studies. © 2019 Society of Chemical Industry
研究领域:
食品科学
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有机化学
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生物化学
✓ 已验证
DOI
PubMed
高影响因子
JOURNAL OF ORGANOMETALLIC CHEMISTRY
·
2016
·
IF 2.336
Kun Liu,Kai-Kai Liu,Mu-Jeng Cheng,Ming-Han Han
A combined experimental and theoretical study was conducted to investigate the isomerization of 2-methyl-3-butenenitrile (2M3BN) to 3-pentenenitrile (3PN) and to 2-methyl-2-butenenitrile (2M2BN) catalyzed by nickel diphosphine complexes. Ni(1,4-bis(diphenylphosphino)butane) (dppb) was identified as the most reactive catalyst among the complexes that we examined experimentally. Quantum mechanics (density functional theory) was then used to study the two isomerization mechanisms catalyzed by this complex. We find that for the 2M3BN → 3PN isomerization, the reaction is initiated with C CN bond cleavage, followed by an allyl direct rotation and C CN bond reformation. For the 2M3BN → 2M2BN isomerization, the most energetically favorable pathway begins with C H bond activation, followed by a π-σ-σ-π allyl rearrangement and C H bond reformation. Our proposed mechanism for the 2M3BN → 2M2BN isomerization is slightly different (yet energetically more favorable) than that described in previous studies, where it has been suggested that 2M2BN is obtained through a π-σ-σ allyl rearrangement rather than a π-σ-σ-π type rearrangement. Additionally, we investigated the effect of Lewis acids in the 2M3BN → 3PN isomerization, which has been shown in most experiments to attenuate the reaction. Notably, our calculations indicated that ZnCl 2 , which is used as a model Lewis acid, actually reduces the barriers for all elementary steps. However, the effective kinetic barrier for the isomerization increases from 23.7 (without ZnCl 2 ) to 24.0 kcal/mol because of the formation of a very stable Ni(π-allyl) (CN ZnCl 2 ) intermediate, causing a decrease in the reaction rate. This theoretical result was further confirmed by our own experiments.
研究领域:
有机化学
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理论化学
✓ 已验证
DOI
高影响因子
CHINESE JOURNAL OF CHEMICAL ENGINEERING
·
2015
·
IF 1.098
Jianguo Yang,Shuo Liu,Huanan Hu,Shibin Ren,Anguo Ying
A simple and efficient method is proposed for the synthesis of tetrahydrobenzo[b]pyrans with aromatic aldehydes, active methylene compounds, and dimedone using basic ionic liquid catalyst in water. The procedure offers several advantages including short reaction time, good yield, easy procedure, and good recyclability of catalysts, which may be a practical alternative to conventional processes for preparation of 4-hpyrans.
研究领域:
有机化学
·
绿色化学
✓ 已验证
DOI
高影响因子
危险品化学品经营许可证（带存储）