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Self-assemblies of ttf derivatives with fluorinated phenyls and pyridine group

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Chinese Chemical Letters 2022年第2期33卷 1100-1104页

作者： Jianghua Fang Xiaoyang Zhu Wendi Luo Jianxun Shi Lejia Wang Bin Tu Qingdao Zeng Xunwen Xiao College of Material Science and Chemical Engineering Ningbo University of TechnologyNingbo 315211China CAS Key Laboratory of Standardization and Measurement for Nanotechnology CAS Center for Excellence in NanoscienceNational Center for Nanoscience and Technology(NCNST)Beijing 100190China Zhejiang Pharmaceutical College Ningbo 315100China

The self-assembly characteristics of tetrathiafulvalene(ttf) derivatives molecules 1-3 at the 1-phenyloctane/HOPG(HOPG = highly oriented pyrolytic graphite) interface had been carefully studied by scanning tunneling microscopy(STM) method. The number of F atoms on the phenyl group had significantly affected the self-assembly structures. High-resolution STM images make clear the different assembly structures between the molecules 1-3, which attribute to the different F atom numbers and pyridine group in the molecule. Density functional theory(DFT) calculations have been performed to reveal the formation mechanism.

关键词： ttf Self-assembly STM DFT calculation Hydrogen bonds

A covalent attraction between two molecular cation ttf·^+

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Science China Chemistry 2009年第11期52卷 1980-1986页

作者： WANG FangFang WANG Yi WANG BingQiang WANG YinFeng MA Fang Li ZhiRu State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical ChemistryJilin UniversityChangchun 130023China Basic Course of Public Security Department China Criminal Police UniversityShenyang 110035China

The optimized structure of the tetrathiafulvalence radical-cation dimer(ttf·+-ttf·+) with all-real frequencies is obtained at MP2/6-311G level,which exhibits the attraction between two molecular cation ttf·+.The new attraction interaction is a 20-center-2-electron intermolecular covalent π /π bonding with a telescope *** covalent π /π bonding has the bonding energy of about -21 kcal·mol-1 and is concealed by the Coulombic repulsion between two ttf·+ *** intermolecular covalent attraction also influences the structure of the ttf·+ subunit,i.e.,its molecular plane is bent by an angle θ=5.6°.This work provides new knowledge on intermolecular interaction.

关键词： radical-cation dimmer attraction between cations intermolecular interaction π /π bonding ttf

ELECTRONIC ENERGY BAND STRUCTURE OF MOLECULAR CRYSTAL ttf-TCNQ——CHANGE OF ENERGY BAND STRUCTURE DURING PEIERLS PHASE TRANSITION

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Science China Chemistry 1986年第7期29卷 698-708页

作者：严继民张启元刘津琨 Institute of Chemistry Academia. Sinica Beijing

In this paper, the electronic energy bands of the molecular crystal ttf-TCNQ have been calculated. The results demonstrate that the positions and the widths of the energy bands of this crystal conform to the rules given by our previous paper exactly, i.e. the positions of the energy bands of crystal orbitals are determined by the energy levels of corresponding molecular orbitals of the isolated molecules, and the widths of the energy bands are determined by the interaction between the molecular orbitals belonging to different molecules in the crystal. The results also demonstrate that the dimerization which appears after Peierls phase transition has a considerable effect on band widths. The dimerization causes the band widths of ttf and TCNQ columns to become narrow sharply. According to the relationship between the mobility of charge carriers and the band width given by Frhlich and Sewell, the sharp change of electrical conductivity of *** crystal during Peierls phase transition can be explained p

关键词： ttf CHANGE OF ENERGY BAND STRUCTURE DURING PEIERLS PHASE TRANSITION TCNQ

Theoretical study of the charge carrier mobilities of the molecular materials tetrathiafulvalene (ttf) and 2,5-bis(1,3-dithiolan-2-ylidene)-1,3,4,6-tetrathiapentalene (BDH-TTP)

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Science China Chemistry 2012年第10期55卷 2176-2185页

作者： LI HuiXue WANG XiaoFeng LI ZhiFeng ZHENG RenHui ZHU YuanCheng College of Life Science and Chemistry Tianshui Normal UniversityTianshui 741001China State Key Laboratory for Structural Chemistry of Unstable and Stable Species Beijing National Laboratory for Molecular Sciences Institute of Chemistry Chinese Academy of SciencesBeijing 100190China

Tetrathiafulvalene (ttf) is a kind of fused ring aromatic compound containing four sulfur atoms in one molecule, which is well known as a charge transport material. In order to calculate the charge mobility of this semiconductor, Marcus electron transfer theory and the embedded model, which can give small intramolecular reorganization energies, were employed. The calculated results were in good agreement with the experimental values, so the above computing model is appropriate to assess the electrical property of ttf. On this basis, we predicted the charge mobility of 2,5-bis(1,3-dithiolan-2-ylidene)-1,3,4,6-tetrathiapentalene (BDH-TTP) crystals, for which the molecular structure is similar to ttf. The calculated results indicated that BDH-TTP is a p-type material, which has a better performance than ttf in hole transfer due to larger hole coupling and the smaller hole injection barrier. In addition, the direct coupling (DC) and the site energy correction (SEC) methods were used to calculate the charge transfer integrals. Although the results were slightly different, the qualitative trends were the same. Furthermore we took into account the anisotropic transfer properties of ttf and BDH-ttf, since obviously the mobilities along one dimension are larger than those along three dimensions. Finally, natural bond orbital analysis was used to study the interactions in all of the dimers.

关键词： theoretical study charge carrier mobilities ttf BDH-TTP

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ttf-TCNQ的Peierls相变研究

物理学报 2005年第7期54卷 3317-3320页

作者：张红群刘韶军李融武北京师范大学物理系北京100875

根据建立在电子_声子相互作用基础上的Peierls相变理论,利用形变势模型和半经验晶体轨道方法计算的能带结构数据,对一维有机导体ttf_TCNQ的Peierls相变温度进行了计算,结果表明,ttf链的相变温度低于TCNQ链的相变温度,从而说明前者的电子... 详细信息

根据建立在电子_声子相互作用基础上的Peierls相变理论,利用形变势模型和半经验晶体轨道方法计算的能带结构数据,对一维有机导体ttf_TCNQ的Peierls相变温度进行了计算,结果表明,ttf链的相变温度低于TCNQ链的相变温度,从而说明前者的电子_声子耦合相互作用比后者要弱,ttf_TCNQ在54K的金属_绝缘体相变主要发生在TCNQ链上.

关键词：相变研究相变温度相互作用 TCNQ 相变理论结构数据晶体轨道有机导体声子耦合半经验势模型 ttf 绝缘体电子计算能带一维链

PREPARATION，　ELECTRICAL　PROPERTIES　AND　CRYSTAL　STRUCTURE　OF　TWO　NEW　CHARGE－TRANSFER　SALTS　（BEDT－ttf）＿3Cu＿2Brx　AND　（TTM－ttf）　（Cu＿2Bry）　（y～4．72）

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Chinese Chemical Letters 1994年第9期5卷 803-806页

作者： Sheng Gao LIU Pei Ji Wu and Dao Ben ZHU(Institute of Chemistry, Academia Sinica. Beijing 100080)

Two new organic couductot-semiconductor with Cu-containing binuclear polyhalide complex anion (BEDT-ttf)3Cu2Brx(A)and(TTM-ttf) (Cu2Bry) (B) are prepared and the crystal sttucture of B is determined. The conductivity of the crystal A and B at room temperature along the crystal growth direction is about 10 and 7.10(-4)S. cm(-1), respectively.

关键词： ttf AND BEDT CHARGE CRYSTAL ELECTRICAL NEW OF PREPARATION PROPERTIES SALTS TTM Cu

HIGH CONDUCTIVITIES OF LANGMUIR-BLODGETT FILMS OF TBT-ttf-NI(DMIT)_2/STEARIC ACID

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Chinese Chemical Letters 1992年第6期3卷 479-482页

作者： Yu Fang XIAO Zhong Qi YAO Dao Sen JIN Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou, 730000

Conductivities of Langmuir-Blodgett(LB) films of tetrabenzylthio- tetra-thiafulvalence-Ni(dmit)_2/stearic acid (SA)were described. This charge transfer complex was transferred with SA onto a glass plate coated with A1 electrodes. The relation of conductivities of LB films with molar ratio of SA was studied. The conductivities of LB films of TBT-ttf-Ni(dmit)_2/SA were measured under undoped and I_2 doped states. The maximum conductivity () of LB film was 40s/cm.

关键词： ttf STEARIC ACID Ni DMIT HIGH CONDUCTIVITIES OF LANGMUIR-BLODGETT FILMS OF TBT-ttf-NI TBT

DETERMINATION OF DEGREE OF CHARGE TRANSFER IN CONDUCTING LANGMUIR-BLODGETT FILM OF BEDT-ttf-TCNQ

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Chinese Chemical Letters 1993年第6期4卷 555-558页

作者： Yu Fang XIAO Zhong Qi YAO Dao Sen JIN Lanzhou Institute of Chemical Physics,Chinese Academy of Sciences,Lanzhou 730000

A mixed Langmuir-Blodgett film was built up by mixture 1:1 of bis (ethyldithio)tetrathiafulvalene-tetracyanoquinodimethane/stearie acid(BEDT-ttf- TCNQ/SA).A degree of charge transfer(CT)in complex of BEDT-ttf with TCNQ was estimated at 0.477～0,486 by Raman frequencies of central Vc=c and Vc-s,The existence of charge transfer in BEDT-ttf-TCNQ has been confirmed by FTIR and XPS spectroscopy.

关键词： ttf Figure Th DETERMINATION OF DEGREE OF CHARGE TRANSFER IN CONDUCTING LANGMUIR-BLODGETT FILM OF BEDT-ttf-TCNQ

PREPARATION　AND　CHARACTERIZATION　OF　A　［C1TET－ttf］2C60　CHARGE－TRANSFER　COMPLEX

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Chinese Chemical Letters 1994年第5期 415-416页

作者： Yu Liang LI Yuan Ming GAO Zi WU Feng Lian BAI Yong Fang LI Yi Ming MO Hong Xian HAN and Dao ben ZHU (Institute of Chemistry Chinese Academy of Sciences. Beijing 100080)

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关键词： C1TET OF CHARACTERIZATION ttf AND