云南高校图书馆联盟文献共享服务平台- POLYCHLORINATED

POLYCHLORINATED: 作品数：60被引量：137H指数：6; 导出分析报告; 相关领域：环境科学与工程更多>>; 相关作者：傅小红陈晓红王玉飞姜朝军史永富更多>>; 相关机构：中国海洋大学宁波市疾病预防控制中心中国水产科学研究院东海水产研究所华南理工大学更多>>; 相关期刊：《International Journal of Technology Management》《Food and Nutrition Sciences》《Chinese Journal of Structural Chemistry》《Science Bulletin》更多>>; 相关基金：国家自然科学基金国家重点基础研究发展计划中国博士后科学基金国家高技术研究发展计划更多>>

Quantitative Structure-chromatographic Retention Relationship for Polychlorinated Dibenzothiophenes and Their Corresponding Sulfones: 《Chinese Journal of Structural Chemistry》2019年第11期1835-1844,共10页ZHU Jian-Qing WANG Wei XU Hui-Ying XU Xiao-Lu ZOU Jian-Wei; supported by the Science and Technology Project of Zhejiang Province(2016C33039);the Public Technology Research Project(Analysis and Measurement)of Zhejiang Province(LGC19B070004);State Key Laboratory of Environmental Chemistry and Ecotoxicology,Research Center for Eco-Environmental Sciences,Chinese Academy of Sciences(KF2018-15);Natural Science Foundation of Zhejiang Province(LY18C030003); Polychlorinated dibenzothiophenes（PCDTs）and their corresponding sulfone（PCDTO2）compounds are a group of important persistent organic pollutants.In the present study,geometrical optimization and subsequent calculat...; 关键词：POLYCHLORINATED dibenzothiophene(PCDTs) polychlorodibenzothiophene sulfone(PCDTO2) molecular electrostatic potential(ESP) quantitative structure-retention relationship(QSRR)

QSPR Studies on the Physicochemical Properties of Polychlorinated Diphenyl Sulfides——The Application of Theoretical Descriptors Derived from Electrostatic Potentials on Molecular Surface: 《Chinese Journal of Structural Chemistry》2015年第7期995-1003,共9页王维许惠英周侣艳唐东跃; Supported by the Natural Science Foundation of Zhejiang Province(LY12B07013);the Education Research Project of Zhejiang Provincial Department(Y201329851); Based on the relationship between the quantitative structure and property（QSPR） of organic compounds, the surface electrostatic potential parameters of 29 polychlorinated diphenyl sulfides（PCDPSs） with experimenta...; 关键词：polychlorinated diphenyl sulfides（PCDPSs） molecular electrostatic potential physicochemical property QSPR

Prediction of Gas Chromatographic Retention Indices of Organophosphates by DFT and VSMP Method: 《Chinese Journal of Structural Chemistry》2012年第5期704-712,共9页刘红艳莫凌云李艳红易忠胜; Sponsored by the NSF of Guangxi Province (No. 2011XNSFA018059);Guangxi Key Laboratory Research Fund of Environmental Engineering and Protection Assessment (No. 0801Z026);Major Science of Water Pollution Control and Management (No. 2008ZX07317-02);the Guangxi Zhuang Autonomous Region Department of Education Research (No. 201010LX174) Funding; Polychlorinated dibenzothiophenes（PCDTs） are a group of important persistent organic pollutants.In the present study,geometrical optimization and electrostatic potential calculations have been performed for all 135 ...; 关键词：polychlorinated dibenzothiophenes（PCDTs） retention indices（RI） density functional theory（DFT） variable selection and modeling based on prediction（VSMP） quantitative structure-retention relationship（QSRR）

Theoretical Studies on the Molecular Structures and Thermodynamic Properties of Polychlorinated Fluoranthenes: 《Chinese Journal of Structural Chemistry》2012年第4期539-549,共11页曾小兰王红军王岩王慧娟; Sponsored by Natural Science Fundamental Research Program of Henan Provincial Education Department (No.2009A150022);Young Backbone Teacher Program of Xinyang Normal University; DFT-B3LYP/6-311G＊＊ method has been used to optimize molecular geometric structures of 527 polychlorinated fluoranthene（PCFRT） congeners and calculate their thermo-dynamic properties in the ideal gas state,such as ...; 关键词：polychlorinated fluoranthene（PCFRT） molecular structure thermodynamic property relative stability density functional theory（DFT）

Quantitative Structure-retention Relationship Study of Polychlorinated Dibenzothiophenes by Molecular Electronegativity Distance Vector(MEDV): 《Chinese Journal of Structural Chemistry》2012年第3期429-437,共9页李美萍张生万陈婷; supported by the Foundation of Returned Scholars (Main Program) of Shanxi Province (200902); Polychlorinated dibenzothiophenes（PCDTs） are classified as persistent organic pollutants in the environment,so the analysis of PCDTs by their gas chromatographic behaviors is of great significance.Quantitative struc...; 关键词：molecular electronegativity distance vector（MEDV） polychlorinated dibenzothio-phenes（PCDTs） quantitative structure-retention relationship（QSRR） retention indices（RI）

Surface Electrostatic Potentials of Polychlorinated Dibenzo-p-dioxins and Their Applications in the Quantitative Structure-properties Relationships被引量：3: 《Chinese Journal of Structural Chemistry》2011年第6期793-798,共6页许惠英王维柴水英; supported by the Analysis and Measurement Planning Project of Zhejiang Province (2007F70053); Polychlorinated dibenzo-p-dioxins（PCDDs） are a group of important persistent organic pollutants.They are highly toxic and persistent in environment.In the present study,geometrical optimization and electrostatic pot...; 关键词：QSPR polychlorinated dibenzo-p-dioxin molecular electrostatic potential

Theoretical Studies on the Molecular Structures and Thermodynamic Properties of Polychlorinated Acenaphthylenes被引量：1: 《Chinese Journal of Structural Chemistry》2011年第3期300-307,共8页曾小兰张秀兰张义东姜永; supported by the Natural Science Research Program of Henan Provincial Department of Education (No. 2009A150022);the Young Talented Teacher Foundation of Xinyang Normal University; Geometric structures of 135 polychlorinated acenaphthylene （PCAC） molecules were optimized using density functional theory （DFT） at the B3LYP/6-311G^＊＊ level and some thermodynamic properties of them in the idea...; 关键词：polychlorinated acenaphthylenes （PCACs） molecular structures thermodynamicproperties relative stability density functional theory （DFT）

Theoretical Studies on the Molecular Structures and Thermodynamic Properties of Polychlorinated Fluorenes被引量：2: 《Chinese Journal of Structural Chemistry》2010年第4期647-654,共8页曾小兰张秀兰王岩陈东辉; supported by the Natural Science Research Program of Henan Provincial Department of Education (No. 2009A150022);the Young Talented Teacher Foundation of Xinyang Normal University; Geometric structures of 135 polychlorinated fluorene （PCFR） molecules were optimized using density functional theory （DFT） at the B3LYP/6-311G＊＊ level and their thermodynamic properties in the ideal gas state we...; 关键词：polychlorinated fluorenes （PCFRs） molecular structures thermodynamic properties relative stability density functional theory （DFT）

Comparative Study on Thermodynamic Properties and Stabilities of Polychloro-phenazines and Polychlorinated Dibenzo-p-dioxin被引量：2: 《Chinese Journal of Structural Chemistry》2009年第4期397-404,共8页韦晓燕高树梅刘辉王遵尧王汇王连生; supported by the National Natural Science Foundation of China (No. 20737001 and No. 20477018); The thermodynamic properties and molecular volumes （Vm） of 76 polychlorophenazines （PCPZs） have been calculated at the B3LYP/6-31G^＊ level by using density functional theory. The isodesmic reactions were designed...; 关键词：polychlorophenazines polyehlorinated dibenzo-p-dioxin density functional theory relative stability

Studies of Structural and Thermodynamic Properties for Polychlorinated Thianthrenes by Density Functional Theory被引量：1: 《Chinese Journal of Structural Chemistry》2008年第10期1255-1260,共6页刘辉孙萍柳红霞王遵尧王连生; the National Natural Science Foundation of China(No.20737001 and 20477018); The structural and thermodynamic （PCTAs） in the ideal gas state at 298.15 K and 1.013 properties of 75 polychlorinated thianthrenes ×10^5 Pa have been calculated at the B3LYP/6- 31G＊ level using Gaussian 98 progra...; 关键词：polychlorinated thianthrenes density functional theory （DFT） the number and position of CI atom substitution （Npcs） structural and thermodynamic parameters relative stability

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