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Theoretical study on the mechanism of sulfur migration to gas in the pyrolysis of benzothiophene

Frontiers of Chemical Science and Engineering 2023年第3期17卷 334-346页

作者： Ji Liu Shuang-Wei Yang Wei Zhao Yu-Long Wu Bin Hu Si-Han Hu Shan-Wei Ma Qiang Lu National Engineering Research Center of New Energy Power Generation North China Electric Power UniversityBeijing 102206China Suzhou Institute of North China Electric Power University Suzhou 215000China Institute of Nuclear and New Energy Technology Tsinghua UniversityBeijing 100084China School of Chemistry and Chemical Engineering Xinjiang UniversityUrumqi City 830046China

The release and control of sulfur species in the pyrolysis of fossil fuels and solid wastes have attracted attention ***,thiophene derivatives are important intermediates for the sulfur gas release from organic sulfur,but the underlying migration mechanisms remain ***,the mechanism of sulfur migration during the release of sulfur-containing radicals in benzothiophene pyrolysis was explored through quantum chemistry *** C_(1)-to-C_(2)H-transfer has the lowest energy barrier of 269.9 kJ·mol-1 and the highest rate constant at low temperatures,while the elevated temperature is beneficial for C−S bond homolysis.2-Ethynylbenzenethiol is the key intermediate for the formation of S and SH radicals with the overall energy barriers of 408.0 and 498.7 kJ·mol-1 in favorable *** generation of CS radicals is relatively difficult because of the high energy barrier(551.8 kJ·mol-1).However,it can be significantly promoted by high temperatures,where the rate constant exceeds that for S radical generation above 930°***,the strong competitiveness of S and SH radicals results in abundant H2 S during benzothiophene pyrolysis,and the high temperature is more beneficial for CS2 generation from CS *** study lays a foundation for elucidating sulfur migration mechanisms and furthering the development of pyrolysis techniques.

关键词： benzothiophene sulfur migration pyrolysis density functional theory

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Studies on the Structures and Spectra of benzothiophene Oligomers

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Chinese Journal of Structural Chemistry 2008年第4期27卷 421-425页

作者：解明华苏宁海吴师 Department of Chemistry Zhejiang University Department of Material Science and Engineering Zhejiang University

Theoretical studies on a series of oligobenzothiophenes were carded out with the AM 1 and DFT methods. Based on B3LYP/6-31G（D） optimized geometries, the electronic spectra, IR spectra and NMR spectra of the oligomers were calculated by INDO/CIS, AM1 and B3LYP/6-31G（D） methods, respectively. The energy gaps decrease, and the absorption in elec- tronic spectra exhibits a red-shift as polymerization increases. The IR frequencies are little affected by the polymerization and substituents. The ^13C chemical shifts are changed to be upfield since the electron-donating groups increase the electron density of carbon atoms but remain unchanged with the increase of polymerization.

关键词： benzothiophene conducting polymer energy gap B3LYP/6-31G(D)

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Removal of benzothiophene by Extraction with Deep Eutectic Solvents[Bmim]Br-Polyalcohol

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China Petroleum Processing & Petrochemical Technology 2020年第3期22卷 49-55页

作者： Li Wenshen Ren Yongqi Li Jianxiang Hao Yuanbo Liu Jie School of Petrochemical Engineering Liaoning Shihua UniversityFushun 113001 School of Innovation and Entrepreneurship Liaoning Shihua UniversityFushun 113001

Deep eutectic solvents(DESs)1-butyl-3-methylimidazolium bromide-polyalcohol([Bmim]Br-polyalcohol)were synthesized from[Bmim]Br and polyalcohol such as ethylene glycol(EG),propylene glycol(PG),glycerol(GL)at a molar ratio of 1:2.[Bmim]Br-2propylene glycol([Bmim]Br-2PG)was characterized with FT-IR spectroscopy and 1H *** removal of benzothiophene(BT)from model oil was investigated by extraction with DES[Bmim]*** results showed that an extraction efficiency as high as 54.1%could be achieved with the solvent in one-stage extraction at 30℃in 30 min with a DES/oil mass ratio of 1:*** desulfurization was realized after five-stage extraction,and sulfur content in model oil was reduced to less than 10μg/*** used[Bmim]Br-2PG DES was regenerated and showed an extraction efficiency of 50.5%within four recycles.

关键词： extraction desulfurization benzothiophene DESs [Bmim]Br-polyalcohol

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Effect of textural property of coconut shell-based activated carbon on desorption activation energy of benzothiophene

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Frontiers of Chemical Science and Engineering 2008年第3期2卷 269-275页

作者： Moxin YU Zhong LI Hongxia XI Qibin XIA Shuwen WANG College of Chemical and Energy Engineering South China University of TechnologyThe Key Laboratory of Enhanced Heat Transfer and Energy ConversationMinistry of EducationGuangzhou 510640China

In this work,the effect of the textural property of activated carbons on desorption activation energy and adsorption capacity for benzothiophene(BT)was *** surface areas and the textural parameters of three kinds of the activated carbons,namely SY-6,SY-13 and SY-19,were measured with an ASAP 2010 *** desorption activation energies of BT on the activated carbons were determined by temperature-programmed desorption(TPD).Static adsorption experiments were carried out to determine the isotherms of BT on the activated *** influence of the textural property of the activated carbons on desorption activation energy and the adsorption capacity for BT was *** showed that the BET surface areas of the activated carbons,SY-6,SY-13 and SY-19 were 1106,1070 and 689 m2·g^(-1),respectively,and their average pore diameters were 1.96,2.58 and 2.16 nm,*** TPD results indicated that the desorption activation energy of BT on the activated carbons,SY-6,SY-19 and SY-13 were 58.84,53.02 and 42.57 KJ/mol,*** isotherms showed that the amount of BT adsorbed on the activated carbons followed the order of SY-6>SY-19>*** smaller the average pore diameter of the activated carbon,the stronger its adsorption for BT and the higher the activation energy required for BT desorption on its *** Freundlich adsorption isotherm model can be properly used to formulate the adsorption behavior of BT on the activated carbons.

关键词： activated carbon benzothiophene desorption activation energy average pore diameter adsorption equilibrium

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ANALYSIS AND DISTRIBUTION FEATURES OF benzothiophene IN SEDIMENTS OF NANSHA ISLANDS SEA AREA

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Chinese Journal of Oceanology and Limnology 1997年第3期15卷 199-204页

作者：杨桂朋张正斌张建武刘莲生

This work yielded an improved method for extracting and analysing benzothiophene in marine *** detation limit was 0.05 ng S of benzothiophene, with precision of 8%. benzothiophene was found in Nansha Islands sea area sediments and ranged from 1.1 -6.8 ng per gram dry sediment. Its concentration was closely correlated to hte organic carbon content in the *** source processes of benzohtiophene are discussed in this paper.

关键词： benzothiophene marine sediment analysis distribution Nansha Island sea area

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PHOTOCHEMICAL OXIDATION OF benzothiophene IN SEAWATER

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Chinese Journal of Oceanology and Limnology 2000年第1期18卷 85-91页

作者：杨桂朋 College of Chemistry and Chemical Engineering Ocean University of Qingdao Qingdao China

Kinetic investigation into the phogochemical oxidation of benzothiophene in seawater showed that photo-oxidation rates of benzothiophene were influenced by the medium,pH,heary metal ion,dissolved oxygen,and light *** photo-oxidation of benzothiophene followed the first order reaction law, with the rate constants ranging from 1.21×10 -5 /s to 5.38×10 -5 /*** interesting observation was that the presence of Hg 2+ could markedly enhance the photo-oxidation rate of benzothiophene in seawater;and that the photo-oxidation rate of benzothiophene increased with light *** effect of oxygen on the rate constant for benzothiophene photolysis was also *** with purging with nitrogen,purging seawater with oxygen evidently increased the photolysis rate of benzothiophene. Based on this observation,a benzothiophene photo-oxidation mechanism including singlet oxygen (O 2 1 Δ g) was *** photolysis products of benzothiophene were *** photolysis of benzothiophene is considered to be important in the removal of this compound in seawater.

关键词： benzothiophene photo-oxidation kinetics seawater heavy metal ions

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SORPTION OF benzothiophene ON MARINE SEDIMENTS

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Chinese Journal of Oceanology and Limnology 1997年第4期15卷 350-356页

作者：杨桂朋张正斌刘心同刘莲生

The sorption behavior of benzothiophene on marine sediments treated by different procedures was studied. Linear sorption isotherms were found for sorption of benzothiophene by no treatment and NaOAC-HOAC treatment sediments. The ediment treated by NaOAC-HOAC exhibited obviously larger Kp value for benzothiophene. The observed Koc value was basically consistent with the value predicted from the benzothiophene solubility in water. Nonlinear isotherms were observed for adsorption of benzothiophene on the sediments treated by H2O2 and could be described by the Freundlich equation.

关键词： benzothiophene marine sediment sorption seawater

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Facile syntheses of 3-trifluoromethylthio substituted thioflavones and benzothiophenes via the radical cyclization

引用

Chinese Chemical Letters 2021年第1期32卷 389-392页

作者： Lu Wang Huaiyu Wang Weidong Meng Xiu-Hua Xu Yangen Huang Key Laboratory of Science and Technology of Eco-Textiles Ministry of EducationCollege of ChemistryChemical Engineering and BiotechnologyDonghua UniversityShanghai 201620China Key Laboratory of Organofluorine Chemistry Shanghai Institute of Organic ChemistryChinese Academy of SciencesShanghai 200032China

3-CF3 S substituted thioflavones and benzothiophenes were achieved via the reactions of AgSCF3 with methylthiolated alkynones and alkynylthioanisoles,respectively,promoted by *** protocol possesses good functional group tolerance and high *** studies suggested that a classic two-step radical process was involved,which includes addition of CF3 S radical to triple bond and cyclization with SMe moiety.

关键词： Trifluoromethylthiolation Radical cyclization Thioflavone benzothiophene Methylthiolated alkynone Alkynylthioanisole

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Selectivity adsorption of thiophene alkylated derivatives over modified Cu^+-13X zeolite

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Journal of Rare Earths 2012年第8期30卷 807-813页

作者：缪同居沈贵薛峰 College of Chemistry and Chemical Engineering Nanjing University of Technology

Solid adsorbents Cu＋- 13X and Cu＋-13X loaded with La element were prepared by ion-exchange method. X-ray diffraction （XRD） and scanning electron microscope （SEM） were used to characterize the structure of the prepared zeolite. Adsorption of thiophene with differ- ent groups over the two adsorbents was investigated by static adsorption equilibrium and kinetic test. Static equilibrium data were correlated based on the Langmuir model and the modified Langmuir model. Kinetic data were fitted very well by Crank diffusion model. The results re- vealed that the adsorption capacity of single component over the Cu＋-13X loaded with La element increased about 10% as compared to the non-doped Cu＋-13X. Fitting results of ηi and De illustrated that loading of the La element into zeolite could change the interaction force be- tween binary components. The kinetic test showed that the competitive adsorption became moderate, and thus resulted in the improvement of the total desulfiarization capacity. Keywords： rare earths; static adsorption; kinetic adsorption; thiophene; 3-methylthiophene; 2,5-dimethvlthiophene; benzothiophene

关键词： rare earths static adsorption kinetic adsorption thiophene 3-methylthiophene 2,5-dimethylthiophene benzothiophene

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Novel Photochromic Compounds Responding to InGaN Diode Laser;Synthesis and Photochromic Behavior of Dibenzothiophenylcycloalkenes

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Chinese Chemical Letters 1999年第8期10卷 693-696页

作者： Ping FAN Zhen Nian HUANG Jiang Bin XIA Yang Fu MING Mei Gong FAN (Institute of Photographic Chemistry. The Chinese Academy of Sciences. Beijing 100101)(Department of Chemistry. Guangxi Teacher’s College, Nanning, Guangxi 530001)(Department of Chemistr Institute of Photographic Chemistry Chinese Academy of Sciences Beijing 100101 China Department of Chemistry Guangxi Teacher's College Nanning Guangxi 530001 China Department of Chemistry Beijing Normal University Beijing 100875 China

1, 2 - bis(3-Methylbenzo[b]thiophen-2-yl)cycloalkene derivatives 3a, 3b and 1 - (2-methylbenzo[b]thiophen - 3 - yl) - 2 - (3 - methylbenzo[b]thiophen - 2 - yl)cyclohexene 9 were synthesized. The obtained compounds exhibited photochromic property and the absorption bands of the colored forms 4a, 4b and 10 centered between 360-440 nm thus possessing the sensitivity at the wavelength of the newly developed InGaN diode laser.

关键词： 1,2-diheteroarylcycloalkene benzothiophene photochromism

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