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Characterization of intrinsic hole transport in single-crystal spiro-OMeTAD

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npj Flexible Electronics 2017年第1期1卷 8-15页

作者： Yuan Li Haoyuan Li Cheng Zhong Gjergji Sini Jean-Luc Brédas KAUST Solar Center Physical Science and Engineering DivisionKing Abdullah University of Science and Technology(KAUST)Thuwal 23955-6900Saudi Arabia Laboratoire de Physico-chimie des Polymères et des Interfaces Universitéde Cergy-Pontoise5 Mail Gay LussacNeuville sur OiseCergy-Pontoise Cedex 95031France

spiro-OMeTAD remains a prominent hole-transport material in perovskite and solid-state dye-sensitized solar cells.However,an understanding of its intrinsic hole-transport properties is still limited.Here,hole transport in spiro-OMeTAD is systematically characterized on the basis of the recently reported X-ray single-crystal data.An approach combining density functional theory calculations,tight-binding modeling,and kinetic Monte Carlo simulations are exploited to describe the key parameters governing hole transport and to investigate the transport mechanism and hole mobilities in the spiro-OMeTAD single crystal.The results provide insight into:(i)why an anisotropic hole-transport mechanism,with an upper range of intrinsic hole mobilities on the order of~10^(−3)cm^(2)/Vs,can be expected in the single crystal;and(ii)how detrimental factors,related to the presence of the spiro motif and of the 4,4′-dimethoxydiphenylamine substituents,limit the intrinsic hole mobilities of the system.

关键词： intrinsic crystal spiro

NHC-catalysed[3+2]-asymmetric annulation between pyrazolin-4,5-diones and enals:synthesis of novel spirocyclic pyrazolone γ-butyrolactones and computational study of mechanism and stereoselectivity

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Organic Chemistry Frontiers 2022年第2期9卷 420-427页

作者： Marta Gil-Ordonez Alicia Maestro Pablo Ortega Pablo G.Jambrina Jose M.Andres GIR-SintACat-Instituto Universitario CINQUIMA y Departamento de Química Orgánica Facultad de CienciasUniversidad de ValladolidPaseo Belén 747011 ValladolidSpain Departamento de Química Física University of Salamanca37008 SalamancaSpain

Chiral pyrazolones with a spirocyclic centre at the C4-position are widely found in a large family of medically relevant compounds.In recent years,organocatalysis,particularly that performed with quiral N-heterocyclic carbenes(NHCs),has allowed the enantioselective synthesis of these spirocyclic compounds despite its inherent difficulty.In this work,we describe the fully diastereo-and highly enantioselective synthesis of novel spirocyclic pyrazolone γ-butyrolactones via NHC-catalysed[3+2]annulation reaction of enals and 1H-pyrazol-4,5-diones.To understand the catalytic mechanism and origin of stereoselectivity,electronic structure calculations were carried out.After considering various pathways,we concluded that the stereoselectivity-determining step is the formation of the lactone that proceeds after addition of the NHC derived homoenolate to the electrophilic carbonyl group of pyrazolin-4,5-dione.Our calculations predict that the free energy barrier is lower for the(RS)product,which is also the main product experimentally obtained.

关键词： synthesis spiro mechanism

Synthesis of spirocyclopropylpyrazole derivatives via the cascade reaction of alkylidenecyclopropanes with pyrazolidinones and trifluoroethanol

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Organic Chemistry Frontiers 2022年第5期9卷 1410-1416页

作者： Mengyang Shen Yuanshuang Xu Xinying Zhang Xuesen Fan NMPA Key Laboratory for Research and Evaluation of Innovative Drug Collaborative Innovation Center of Henan Province for Green Manufacturing of Fine ChemicalsKey Laboratory of Green Chemical Media and ReactionsMinistry of EducationSchool of Chemistry and Chemical EngineeringHenan Normal UniversityXinxiangHenan 453007China

A novel synthesis of spirocyclopropylpyrazole derivatives tethered with a trifluoromethyl unit through an unprecedented cascade reaction of alkylidenecyclopropanes with pyrazolidinones and trifluoroethanol(TFE)has bee... 详细信息

关键词： alkyl ethanol spiro

One-pot synthesis of natural-product inspired spiroindolines with anti-cancer activities

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Organic Chemistry Frontiers 2022年第3期9卷 682-686页

作者： Shi-Qiang Li Wei Yan Liu-Jun He Ming Zhang Dian-Yong Tang Hong-yu Li Zhong-Zhu Chen Zhi-Gang Xu College of Pharmacy National&Local Joint Engineering Research Center of Targeted and Innovative TherapeuticsIATTIChongqing University of Arts and SciencesChongqing 402160China Department of Pharmaceutical Sciences College of PharmacyUniversity of Arkansas for Medical SciencesLittle RockAR 72205USA Department of Internal Medicine College of MedicineUniversity of Arkansas for Medical SciencesLittle RockAR 72205USA Cancer Center Academy of Medical Sciences and Sichuan Provincial People’s HospitalAffiliated Hospital of University of Electronic Science and technology of ChinaChengduSichuan 610000China

A post-Ugi/diastereoselective cascade reaction was developed to construct naturally existing spiroindolines via a facile and metal-free one-pot protocol.During the construction,a new C-C bond was formed through a selective 5-exo-dig indole cyclization on the propiolamide;and a new C-N bond was diastereoselectively formed which controlled the configuration of three chiral centers simultaneously.

关键词： synthesis spiro centers

Efficient enantioselective synthesis of CF_(2)Hcontaining dispiro[benzo[b]thiophene-oxindolepyrrolidine]s via organocatalytic cycloaddition

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Organic Chemistry Frontiers 2022年第1期9卷 210-215页

作者： Yabo Deng Yongzhen Li Yalan Wang Shuo Sun Sichao Ma Pengfei Jia Wenguang Li Kairong Wang Wenjin Yan The Institute of Pharmacology School of Basic Medical SciencesLanzhou UniversityLanzhou 730000China

An efficient and practical organocatalytic asymmetric[3+2]cycloaddition of difluoromethylated ketoimines and methyleneindolinones catalyzed by a quinine-derived squaramide has been disclosed.Under mild conditions,a broad range of CF_(2)H-containing dispiro[benzo[b]thiophene-oxindole-pyrrolidine]s bearing four adjacent chiral centers including two vicinal spiro quaternary stereocenters were obtained in high yields(up to 99%yield)with excellent diastereoselectivities(>20:1 dr,in all cases)and enantioselectivities(up to 99%ee).

关键词： catalytic centers spiro

Synthesis of functionalized 3,2’-pyrrolidinyl spirooxindoles via domino 1,6-addition/annulation reactions of para-quinone methides and 3-chlorooxindoles

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Organic Chemistry Frontiers 2022年第3期9卷 615-626页

作者： Xiaochen Tian Yongxing Zhang Weiwu Ren Yang Wang Molecular Synthesis Center&Key Laboratory of Marine Drugs Chinese Ministry of EducationSchool of Medicine and PharmacyOcean University of China5 Yushan RoadQingdao 266003China Laboratory for Marine Drugs and Bioproducts Qingdao National Laboratory for Marine Science and Technology(QNLM)Qingdao 266237China

A highly efficient base-mediated diastereoselective[4+1]cycloaddition of ortho-tosylaminophenyl-substituted p-QMs with 3-chlorooxindoles has been developed to afford 3,2’-pyrrolidinyl spirooxindoles in high yields with high diastereoselectivity through a domino 1,6-addition/cyclization sequence.This reaction exhibits broad substrate scope and excellent functional group tolerance.

关键词： domino functional spiro

Synthesis of Some New spiro <i>β</i>-Lactams and Thiazolidinones Compounds Containing Sulfur Incorporating Quinon Compounds

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International Journal of Organic Chemistry 2012年第4期2卷 352-361页

作者： Nadia Ali Ahmed Elkanzi Chemistry Department Faculty of Science Aswan University Aswan Egypt

A series of spiro, β-Lactams, and thiazolidinones incorporating compounds 4 have been synthesized by cycloaddition reaction of, chloroacetyl chloride and mercaptoacetic acid with the synthesized Shiff,s bases 5a-c to give new spiro β- Lactam 6a-c and spiro thiazolidinone 7a-c the cycloaddition were characterized by spectral data including HNMR, 13C-NMR, IR and elemental analysis.

关键词： β-Lactam spiro Thiazolidinone Synthesized Cycloaddition

Asymmetric Catalytic[3+2]Annulation of Donor-Acceptor Cyclopropane with Cyclic Ketones:Facile Access to Enantioenriched 1-Oxaspiro[4.5]decanes

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Chinese Journal of Chemistry 2020年第12期38卷 1629-1634页

作者： Zhong-Bo Zheng Wen-Fu Cheng Lijia Wang Jun Zhu Xiu-Li Sun Yong Tang The State Key Laboratory of Orgonometallic Chemistry Shanghai Institute of Organic ChemistryCASUniversity of Chinese Academy of Sciences345 Lingling LuShanghai 200032China Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development Department of ChemistryEast China Normal University3663 North Zhongshan RoadShanghai 200062China

of main observation and conclusion A copper catalyzed enantioselective[3+2]annulation of donor-acceptor cyclopropanes with cyclic ketones has been developed,providing a concise protocol to enantioenriched l-oxaspiro[4.5]decanes in up to 98%yield with up to>99/1 dr and up to 92%ee.In addition,this method also provides a facile access to the enantioselective desymmetrisation of various 4-substituted cyclohexanones.The resulting products were easily converted to the core structures of two natural products Heliespirones A and halogenated sesquiterpene isolated from L saitoi.

关键词： spiro Catalytic substituted

Intermolecular[4+2]process of N-acyliminium ions with simple olefins for construction of functional substituted-1,3-oxazinan-2-ones

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Chinese Chemical Letters 2021年第11期32卷 3526-3530页

作者： Xiaoli Han Xiaodi Nie Yiman Feng Bangguo Wei Changmei Si Guoqiang Lin Institutes of Biomedical Sciences and School of Pharmacy Fudan UniversityShanghai 200433China Shanghai Institute of Organic Chemistry Chinese Academy of SciencesShanghai 200032China

An efficient approach to functionalized 4,6-disubstituted-and 4,6,6-trisubstituted-1,3-oxazinan-2-ones skeleton has been developed through the reaction of semicyclic N,O-acetals 4a and 4b with 1,1-disubstituted ethylenes 5 or 8.As a result of such a[4+2]cycloaddition process,4,6,6-trisubstituted-1,3-oxazinan-2-ones 6aa,6af-6au,7ba,7bf-7bw and 6,6-spiro containing 1,3-oxazinan-2-ones 9ad,9ae,10ba-10bg were obtained in 36%-96%yields and with moderate to excellent diastereoselectivities.In addition,the synthesis of(±)-norallosedamine 12 could be conveniently achieved from the cycloadduct 7bf.

关键词： N-acyliminium ions Simple olefins Intermolecular[4+2]process Substituted-1,3-oxazinan-2-ones spiro