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Unraveling weak interactions in aniline-pyrrole dimer clusters

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Science China Chemistry 2016年第10期59卷 1270-1276页

作者： Chengqian Yuan Pan An Jing Chen Zhixun Luo Jiannian Yao Beijing National Laboratory for Molecular Sciences Institute of ChemistryChinese Academy of SciencesBeijing 100190China Graduate University of Chinese Academy of Sciences Beijing 100049China

Weak intermolecular interactions in aniline-pyrrole dimer clusters have been studied by the dispersion-corrected density functional theory(DFT) calculations. Two distinct types of hydrogen bonds are demonstrated with optimized geometric structures and largest interaction energy moduli. Comprehensive spectroscopic analysis is also addressed revealing the orientation-dependent interactions by noting the altered red-shifts of the infrared and Raman activities. Then we employ natural bond orbital(NBO)analysis and atom in molecules(AIM) theory to have determined the origin and relative energetic contributions of the weak interactions in these systems. NBO and AIM calculations confirm the V-shaped dimer cluster is dominated by N.H···N and C.H···π hydrogen bonds, while the J-aggregated isomer is stabilized by N.H···π, n→π* and weak π···π* stacking *** noncovalent interactions are also demonstrated via energy decomposition analysis associated with electrostatic and dispersion contributions.

关键词： weak intermolecular interactions aniline pyrrole dimer cluster hydrogen bonding nature bond orbital energy decomposition

Theoretical characterization of the adsorption configuration of pyrrole on Si(100)surface by x-ray spectroscopy

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Chinese Physics B 2024年第2期33卷 430-435页

作者：李好情明静姜志昂李海波马勇宋秀能 School of Physics and Electronics Shandong Normal UniversityJinan 250358China

The possible configurations of pyrrole absorbed on a Si(100)surface have been investigated by x-ray photoelectron spectroscopy(XPS)and near-edge x-ray absorption fine structure(NEXAFS)*** C-1s XPS and NEXAFS spectra of these adsorption configurations have been calculated by using the density functional theory(DFT)method and fullcore hole(FCH)approximation to investigate the relationship between the adsorption configurations and the *** result shows that the XPS and NEXAFS spectra are structurally dependent on the configurations of pyrrole absorbed on the Si(100)*** with the XPS,the NEXAFS spectra are relatively sensitive to the adsorption configurations and can accurately identify *** NEXAFS decomposition spectra produced by non-equivalent carbon atoms have also been calculated and show that the spectral features vary with the diverse types of carbon atoms and their structural environments.

关键词： pyrrole silicon surface x-ray photoelectron spectroscopy(XPS) near-edge x-ray absorption fine structure(NEXAFS)

Design,Synthesis,Biological Evaluation and SARs of Anthranilic Diamide Derivatives Containing pyrrole Moieties

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Chemical Research in Chinese Universities 2020年第6期36卷 1168-1173页

作者： ZHAO Yangyang LI Huangong SUN Pengwei GAO Li ZHOU Sha XIONG Lixia YANG Na LI Yuxin LI Zhengming State Key Laboratory of Elemento-Organic Chemistry Institute of Elemento-Organic ChemistryNankai UniversityTianjin 300071P.R.China

In order to find a new variety of ryanodine receptor(RyR)regulator with greater biological activity,a se-ries of anthranilic diamide derivatives possessing pyrrole structure was designed and synthesized in this *** pyrrole derivatives were evaluated for their insecticidal activity against Mythimna separata and Plutella *** indicated by the preliminary biological activities,compounds 12h-12j and 121-12n exhibited a remarkable in-secticidal activity against *** at 0.25 mg/*** to control *** 12i exhibited more excellent insecticidal activity at 0.1 mg/***,compounds 12c,12h,12i.12j.121,and 12m were selected to test the insecticidal activity against P xylostella,which led to the desirable insecticidal activity at 1x103 mg/***,compound 121 demonstrated 47%insecticidal activity at 5×10^(-6) mg/L over the *** addition,the biological mechanism of action of compound 12i was investigated by means of insect clectrophysiology experiment.

关键词： Ryanodine receptors(RyRs)activator pyrrole Anthranilic diamide Insecticidal activity Mechanism of action

One-pot Green Synthesis of pyrrole Derivatives Catalyzed by Nano Sulfated Zirconia as a Solid Acid Catalyst

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Chinese Journal of Chemistry 2012年第2期30卷 372-376页

作者： Teimouri, Abbas Chermahini, Alireza Najafi Chemistry Department Payame Noor University 19395-4697 Tehran Iran Department of Chemistry Faculty of Science Yasouj University Yasouj P.O. Box 75918-671671 Iran

A new and efficient method for the preparation of N-substituted pyrroles from one-pot Paal-Knorr condensation has been accomplished using nano-crystalline sulfated zirconia （SZ） as the catalyst in ethanol at moderate temperature. This new protocol has the advantages of easy availability, stability, reusability and eco-friendliness of the catalyst, high to excellent yields, simple experimental and work-up procedure. The synthesized compounds were confirmed through spectral characterization using IR, 1H NMR, 13C NMR and mass spectra.

关键词： sulfated zirconia green synthesis pyrrole Paal-Knorr condensation

Gallium trichloride-catalyzed conjugate addition of indole and pyrrole to α,β-unsaturated ketones in aqueous media

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Chinese Chemical Letters 2009年第6期20卷 676-679页

作者： Rong Xu Jin Chang Ding Xi An Chen Miao Chang Liu Hua Yue Wu Wenzhou Vocational and Technical College Wenzhou 325035 PR China College of Chemistry and Materials Science Wenzhou University Wenzhou 325027 PR China

Michael addition of indole and pyrrole to a variety of α, β-unsaturated ketones was efficiently promoted by a catalytic amount of GaCl3 in aqueous media to afford the corresponding products in good to excellent yields.

关键词： Gallium trichloride Michael addition Indole pyrrole α, β-Unsaturated ketones

Synthesis and characterization of poly(2,5-diyl pyrrole-2-pyrrolyl methine)semiconductor copolymer

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Journal of Semiconductors 2018年第10期39卷 10-16页

作者： Hammou Gherras Ahmed Yahiaoui Aicha Hachemaoui Abdelkader Belfedal Abdelkader Dehbi Abdel-Hamid I.Mourad Laboratoire de chimie Organique Macromoleculaire et des Materiaux(LCOMM)Universite de MascaraFaculte des Sciences ExactesBP 763 Mascara 29000Algeria Laboratoire de Chimie Physique des Macromolecules et Interfaces Biologiques Universite de Mascara Algeria Laboratoire de Genie Physique Universite d'Ibn KhaldounTiaret BP 78 14000 TiaretAlgeria Mechanical Engineering Department College of EngineeringUnited Arab Emirates UniversityAl-AinUAE On leave from Mechanical Design Department Faculty of EngineeringHelwan UniversityCairoEgypt

The proposed technique to synthesise poly {（2,5-diyl pyrrole）（2-pyrrolyl methine）}（PPPM） copolymer by condensation of pyrrole and pyrrole-2-carboxaldehyde monomers catalyzed by Maghnite-H＋ is *** protons are exchanged with Maghnite-H＋, which is available in the form of a montmorillonite silicate clay sheet. The effect of several parameters such as time and temperature of copolymerization, [pyrrole]/[pyrrole-2-carboxaldehyde] molar ratio, amount of Maghnite-H＋, and solvent on the produced poly（2,5-diyl pyrrole-2-pyrrolyl methine） semiconductor copolymer material（yield%） was investigated. The synthesized PPPM copolymer was characterized using nuclear magnetic resonance, Fourier transform infrared, and ultraviolet-visible *** results show that the synthesized copolymer using the copolymerization technique is a real organic copolymer consisting of two monomers units（i.e, pyrrole and pyrrole-2-carboxaldehyde）. Also, the synthesized copolymer is more soluble than polypyrrole in most of the commonly used organic solvents. Hence, copolymerization of pyrrole with pyrrole-2-carboxaldehyde will overcome the insolubility of polypyrrole. In addition, the resultant copolymer exhibits good film formability. The produced copolymer has several potential applications in the field of rechargeable batteries, sensors, capacitors, light emitting diodes, optical displays, and solar cells.

关键词： proposed technique Maghnite-H^+ catalyst conducting PPPM copolymer pyrrole pyrrole-2-carboxaldehyde

Synthesis and photovoltaic property of pyrrole-based conjugated oligomer as organic dye for dye-sensitized solar cells

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Frontiers of Optoelectronics 2011年第1期4卷 87-92页

作者： Qianqian LI Wenjun WU Aoshu ZHONG Jianli HUA Ming PENG Jing HUANG Jie SHI He TIAN Jingui QIN Zhen LI Department of Chemistry Wuhan University Key Laboratory for Advanced Materials and Institute of Fine Chemicals East China University of Science & Technology

A new pyrrole-based conjugated oligomer（P1）was obtained with phenyl-linked triphenylamine moieties as an isolation group. Little aggregations were observed whether oligomer P1 was absorbed on titanium dioxide（TiO2） surface or in solid state. Since the pyrrole-based moieties in donor-π-acceptor type was the core component of oligomer P1 for light absorption, the corresponding dyesensitized solar cell（DSSC） demonstrated the efficiency of light-to-electrical conversion by 0.48%. Higher conversion efficiency could be achieved by tuning the size of the isolation groups and the structure of the donor-π-acceptor type dyes.

关键词： pyrrole synthesis dye sensitizer oligomer

THE POLYMERIZATION THERMOKINETICS OF pyrrole IN THE PRESENCE OF IRON TRICHLORIDE

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Chinese Journal of Polymer Science 1991年第1期9卷 19-23页

作者：张廷理胡荣祖张明南王亚平梁燕军汪渊 Xian Modern Chemistry Research Institute Xian Modern Chemistry Research Institute Xian 710061

The polymerization thermokinetics of pyrrole in the presence of iron trichloride art studied by using a Calvet microcalorimoter. The apparent activation energy, the pre-exponential constant and reaction order of this reaction in the temperature range of 25.2—37℃ are 34.5 KJ·mol^(-1), 10^(2.74)S^(-1) and 1 respectively. The activation free-energies of this reaction at 25.2°, 30°and 37℃ are 91.8, 92.9 and 94.2 KJ·mol^(-1) respectively.

关键词： Thermokinetics pyrrole Polypyrrole Polymerization

New and Facile Synthesis of Substituted pyrrole, Pyridine, Pyrazolo[4,3-b] Pyridine, Pyrano[3,2-c] Quinoline, Napthopyran, Naphthodipyran and Coumarin Derivatives

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International Journal of Organic Chemistry 2013年第1期3卷 58-70页

作者： F. M. A. El-Taweel A. A. Elagamey Department of Chemistry Facultyof Science Damietta University Damietta Egypt Department of Chemistry Facultyof Science Damietta University Damietta Egypt.

Several new pyrazolo[4,3-b] pyridines 7a, b were prepared by reacting arylidenemalononitriles 1a, c or 1i, j with 4-nitrosoantipyrine 4. Reacting 1a, b, d with 4-azidomethylcarbonylantipyrine 8 give 2-aminopyrrole 14. Pyrano[3,2-c] quinolines 20a, b and 23 were obtained by reacting 4-hydroxyquinoline 15 with 1g, h, 2b respectively. Reaction of 1 with naphthalenediols 24, 27 and 29 yield naphthodipyrans 26a, b, 28a, b and 30a。

关键词： pyrrole Pyridine Pyrazolo[4 3-b] Pyridine Pyrano[3 2-c] Quinoline Naphthopyran Naphthodipyrans and Coumarin