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THE CRYSTAL AND MOLECULAR STRUCTURE OF CHLORO（BIS-2,2’-DIPYRIDYL） COPPER7,7’,8,8’-tetracyanoquinodimethane [Cu（bipy）2Cl]·TCNQ2

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Science in China,Ser.B 1986年第2期29卷 136-146页

作者：钱民协朱道本李明珠张泽莹 Institute of Chemistry Academia Sinica Beijing Beijing University

The crystals of title compound are prepared by the electrochemical method and its structure has been determined by X-ray diffractions method. The crystals are triclinic with space group P（?）. a=7.920, b=13.140, c=19.126; a=100.77°, β=94.45° and γ=101.08° ; Z=2, Calculating of electronic structure of TCNQ and its packing mode are discussed.

关键词： TCNQ2 COPPER7,7 DIPYRIDYL tetracyanoquinodimethane THE CRYSTAL AND MOLECULAR STRUCTURE OF CHLORO bipy BIS-2,2 CI CNDO 兀一 Cu Cl

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Development of Predictive QSPR Model of the First Reduction Potential from a Series of tetracyanoquinodimethane (TCNQ) Molecules by the DFT (Density Functional Theory) Method

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Computational Chemistry 2019年第4期7卷 121-142页

作者： Fatogoma Diarrassouba Mawa Koné Kafoumba Bamba Yafigui Traoré Mamadou Guy-Richard Koné Edja Florentin Assanvo Laboratoire de Thermodynamique et de Physico-chimie du Milieu UFR-SFA Université Nangui Abrogoua Abidjan Côte d’Ivoire Laboratoire de Chimie Organique et des Substances Naturelles UFR-SSMT Université Félix Houphouët Boigny Abidjan Côte d’Ivoire

In this work, which consisted to develop a predictive QSPR (Quantitative Structure-Property Relationship) model of the first reduction potential, we were particularly interested in a series of forty molecules. These molecules have constituted our database. Here, thirty molecules were used for the training set and ten molecules were used for the test set. For the calculation of the descriptors, all molecules have been firstly optimized with a frequency calculation at B3LYP/6-31G(d,p) theory level. Using statistical analysis methods, a predictive QSPR (Quantitative Structure-Property Relationship) model of the first reduction potential dependent on electronic affinity (EA) only have been developed. The statistical and validation parameters derived from this model have been determined and found interesting. These different parameters and the realized statistical tests have revealed that this model is suitable for predicting the first reduction potential of future TCNQ (tetracyanoquinodimethane) of this same family belonging to its applicability domain with a 95% confidence level.

关键词： tetracyanoquinodimethane First Reduction Potential QSPR Statistical Analysis

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Atomic force microscopy investigation of growth process of organic TCNQ aggregates on SiO_2 and mica substrates

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Chinese Physics B 2010年第8期19卷 270-275页

作者：郇庆胡昊潘理达肖江杜世萱高鸿钧 Institute of Physics Chinese Academy of Sciences

Deposition patterns of tetracyanoquinodimethane （TCNQ） molecules on different surfaces are investigated by atomic force microscopy. A homemade physical vapour deposition system allows the better control of molecule deposition. Taking advantage of this system, we investigate TCNQ thin film growth on both SiO2 and mica surfaces. It is found that dense island patterns form at a high deposition rate, and a unique seahorse-like pattern forms at a low deposition rate. Growth patterns on different substrates suggest that the fractal pattern formation is dominated by molecule-molecule interaction. Finally, a phenomenal ＂two-branch＂ model is proposed to simulate the growth process of the seahorse pattern.

关键词： tetracyanoquinodimethane organic molecule deposition seahorse-like patterns

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High Electrical Conductivity and Conspicuous Phase Transitions in Single Crystals of K-TCNQ

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Advances in Materials Physics and Chemistry 2017年第11期7卷 375-394页

作者： Yadunath Singh Department of Physics College of Engineering and Technology Bikaner India

This paper is to report the temperature dependent electrical conductivity of single crystals of radical ion salt (RIS) potassium-TCNQ (K-tetracyanoquino- dimethane) in a wide range of temperatures from 30 to 500 K. This RIS is quasi-one-dimensional in nature. These single crystals of K-TCNQ are grown by different methods like electrochemical, solution growth and diffusion method. Activation energy is determined for the sample in different temperature regions and found different values. More than one semiconductor to metal phase transition is observed in the studied samples during electrical measurements below and above room temperature. All the features observed in the studied samples are analyzed in the framework of their molecular structure as well as under different effects like disorder, impurity, Coulomb interaction, charge density wave (CDW), scattering and 3-D effects etc.

关键词： Electrical Conductivity Radical Ion Salt tetracyanoquinodimethane Charge Density Wave Charge Transfer Complexes A Semiconductor to a Metal Phase Transition

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