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QSAR Study of nitrobenzenes’ Toxicity to Tetrahymena Pyriformis Using Semi-empirical Quantum Chemical Methods

Chinese Journal of Structural Chemistry 2007年第1期26卷 7-14页

作者：闫秀芬肖鹤鸣 Institute for Computation in Molecular and Material Science School of Chemical Engineering Nanjing University of Science and Technology

The molecular geometries and electronic structures of 30 nitrobenzenes have been calculated by using semi-empirical MO AM1 and PM3 methods. EHOMO, ELUMO, ENHOMO, ENLUMO, AE, QNO2, Qc and V were selected as the structural descriptors. The acute toxicity （-log/C50） of nitrobenzenes to tetrahymena pyriformis along with the above eight structural parameters was used to establish the quantitative structure-activity relationships （QSARs）. The results indicate that the established model based on AM I method is superior to that on PM3 method not only for the stability but also for the predictive powers of the model. Based on AM1 parameters, a further classifying discussion was presented for the study of nitrobenzene toxic mechanism. The results show that the substituents, nitro group and halogen substituents on the aromatic ring are crucial to the chemicals＇ toxicity. For nitrobenzenes without halogen or other substituent, the reduction of nitro group is the main route. However, for those with halogen substituents, their next lowest unoccupied molecular orbital may take part in the toxic action betweeen the chemicals and macromolecules, and ENLUMO has the most important effect on these chemicals＇ toxicity.

关键词： nitrobenzenes toxicity QSAR semi-empirical MO orbital methods

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A DFT-based Quantum Theoretic QSAR Study of nitrobenzenes' Toxicity to Tetrahymena Pyriformis

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Chinese Journal of Structural Chemistry 2010年第1期29卷 86-92页

作者：顾云兰陶建清费正皓张根成 Jiangsu Provincial Key Laboratory of Coastal Wetland Bioresources and Environmental Protection Institute of Applied Chemistry and Environmental EngineeringYancheng Teachers University

In this study,DFT-B3LYP level of theory with the 6-311G basis set was used to calculate a set of molecular descriptors of 36 *** structure-activity relationship（QSAR） models of the toxicity（pIGC50） of 36 nitrobenzenes were established using some of the following calculated descriptors：HOMO energy（EHOMO）,LUMO energy（ELUMO）,the difference between LUMO and HOMO energy values（ΔE=ELUMO–EHOMO）,average polarizability（P）,dipole moment（μ）,molecular volume（V） and the charge of nitro group（Q-NO2）.The QSAR models obtained by employing stepwise multiple regression techniques are aimed at correlating the structures with their reported experimental toxicity values. Among the models presented in this study, statistically the most significant one is a two-parameter linear equation with the correlation coefficient （R2） of 0.896 and cross-validated correlation coefficient （R2cv） of 0.878. To further validate the predictive ability of the resulting model, external validation was carried out with R2~xt and Q^2,ext values of 0.894, 0.900, 0.909, 0.874, 0.885 and 0.903, respectively. This study also reconstructed the obtained models using AMl-based calculated descriptors to demonstrate the superiority of DFT over AM1 for quantum calculations of mechanical descriptors. The results were discussed in the light of the main factors that influence the toxicity of nitrobenznenes.

关键词： nitrobenzenes toxicity DFT QSAR

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Electrosynthesis of Azobenzenes Directly from nitrobenzenes

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Chinese Journal of Chemistry 2021年第12期39卷 3334-3338页

作者： Yanfeng Ma Shanghui Wu Shuxin Jiang Fuhong Xiao Guo-Jun Deng Key Laboratory for Green Organic Synthesis and Application of Hunan Province Key Laboratory of Environmentally Friendly Chemistry and Application of Ministry of EducationCollege of ChemistryXiangtan UniversityXiangtanHunan 411105China Guangdong Provincial Key Laboratory of Luminescence from Molecular Aggregates(South China University of Technology) GuangzhouGuangdong 510640China

The electrochemical reduction strategy of nitrobenzenes is *** chemistry occurs under ambient *** protocol uses inert electrodes and the solvent,DMSO,plays a dual role as a reducing *** synthetic value has been demons... 详细信息

关键词： Azo compounds Nitro reduction Electrochemistry nitrobenzenes Green chemistry

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One-pot synthesis of 1,4-disubstituted 1,2,3-triazoles from nitrobenzenes

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Chinese Chemical Letters 2016年第1期27卷 109-113页

作者： Fen Zhao Zhen Chen Kai Xie Rui Yang Yu-Bo Jiang Faculty of Science Kunming University of Science and Technology

A facile synthesis of 1,4-disubstituted 1,2,3-triazoles was achieved from nitrobenzenes and terminal alkynes under mild conditions. The reactions were successful for nitrobenzenes and terminal alkynes bearing various functionalities, from which the 1,2,3-triazole derivatives were smoothly synthesized through a four-step one-pot sequence.

关键词： One-pot Four-step 1,4-Disubstituted 1,2,3-triazoles nitrobenzenes Terminal alkynes

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Selective Reduction of Nitroarenes with Molybdenum Disulfide

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Chinese Journal of Chemistry 2013年第8期31卷 987-991页

作者： Lei Huang Pingfei Luo Man Xiong Rizhi Chen Yong Wang Weihong Xing Jun Huang[*] State Key Laboratory of Materials-Oriented Chemical Engineering College of Chemistry and Chemical Engineering Nanjing University of Technology Nanjing Jiangsu 210009 China Email: Jun Huang (junhuang@***)[*]State Key Laboratory of Materials-Oriented Chemical Engineering College of Chemistry and Chemical Engineering Nanjing University of Technology Nanjing Jiangsu 210009 China Tel.: 0086-025-83172276 Fax: 0086-025-83172261

Commercial MoS2 was found to be a highly selective catalyst for the reduction of nitrobenzenes to the corre- sponding anilines with hydrazine under mild conditions. MoS2 is not only much cheaper, but also more selective than noble metal catalysts for the reduction of functional nitrobenzenes to the corresponding anilines. nitrobenzenes with halides （F, C1, Br and I） were reduced selectively, and the corresponding anilines were obtained in excellent yields, and no dehalogenation was detected. Functional groups such as NH2, OH, alkene groups were tolerated dur- ing the reduction of the nitro compounds. The reduction ofp-chloronitrobenzene was studied over MoS2 and Pd/C respectively with hydrazine. The yield ofp-chloroaniline was much higher with MoS2 than that with Pd/C at full conversion.

关键词： anilines reduction molybdenum disulfide nitrobenzenes

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