Quantitative structure-property relationship research of main group compounds

被引:1
|
作者
Lei Kelin [1 ]
Wang Zhendong
机构
[1] Xiangfan Univ, Dept Chem, Xiangfan 441053, Peoples R China
[2] Wuhan Univ Sci & Engn, Wuhan 430074, Peoples R China
关键词
vertex connectivity topological index; distance; main group compounds; QSPR;
D O I
暂无
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
New approaches were applied to improve the molecular connectivity indices X-m(v). The vertex valence is redefined and it was reasonable for hydrogen atom. The distances between vertices were used to propose novel connectivity topological indexes. The vertices and the distances in a molecular graph were taken into account in this definition. The linear regression was used to develop. the structural property models. The results indicate that the novel connectivity topological indexes are useful model parameters for Quantitative Structure-Property Relationship (QSPR) analysis.
引用
收藏
页码:172 / 173
页数:2
相关论文
共 50 条
  • [21] Quantitative Structure-Property Relationship: XVIII. Enthalpy of Formation of Aliphatic Polynitro Compounds
    I. B. Golovanov
    S. M. Zhenodarova
    Russian Journal of General Chemistry, 2004, 74 : 1064 - 1067
  • [22] Normal boiling points for organic compounds: Correlation and prediction by a quantitative structure-property relationship
    Katritzky, AR
    Lobanov, VS
    Karelson, M
    JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1998, 38 (01): : 28 - 41
  • [23] Quantitative Structure-Property Relationship Predictions of Critical Properties and Acentric Factors for Pure Compounds
    Carande, Wendy Hawley
    Kazakov, Andrei
    Muzny, Chris
    Frenkel, Michael
    JOURNAL OF CHEMICAL AND ENGINEERING DATA, 2015, 60 (05): : 1377 - 1387
  • [24] Quantitative structure-property relationship study of β-cyclodextrin complexation free energies of organic compounds
    Xu, Qi
    Wei, Chengzhuo
    Liu, Ruina
    Gu, Shaojin
    Xu, Jie
    CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2015, 146 : 313 - 321
  • [25] Prediction of the lower flammability limits of organic compounds based on the quantitative structure-property relationship
    Pan, Y. (yongpannjut@163.com), 1600, China Ordnance Industry Corporation (33):
  • [26] Quantitative structure-property relationship studies for the prediction of the vapor pressure of volatile organic compounds
    Zine, Mounia
    Bouakkadia, Amel
    Lourici, Leila
    Messadi, Djelloul
    JOURNAL OF THE SERBIAN CHEMICAL SOCIETY, 2019, 84 (12) : 1405 - 1414
  • [27] Radical Scavenging Mechanisms of Phenolic Compounds: A Quantitative Structure-Property Relationship (QSPR) Study
    Platzer, Melanie
    Kiese, Sandra
    Tybussek, Thorsten
    Herfellner, Thomas
    Schneider, Franziska
    Schweiggert-Weisz, Ute
    Eisner, Peter
    FRONTIERS IN NUTRITION, 2022, 9
  • [28] Quantitative Structure-Property Relationship for Flash Points of Alcohols
    Khajeh, Aboozar
    Modarress, Hamid
    INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2011, 50 (19) : 11337 - 11342
  • [29] Bioinformatics and Quantitative Structure-Property Relationship (QSPR) Models
    Gonzalez-Diaz, Humberto
    CURRENT BIOINFORMATICS, 2013, 8 (04) : 387 - 389
  • [30] Structure-property relationship in organometallic compounds regarding SHG
    Heck, Jurgen
    Prosenc, Marc H.
    Meyer-Friedrichsen, Timo
    Holtmann, Jan
    Walczuk, Edyta
    Dede, Markus
    Farrell, Tony
    Manning, Anthony R.
    Kuball, Hans-Geor
    Archetti, Graziano
    Wang, Yan-Hua
    Liu, Kai
    Luo, Yi
    LINEAR AND NONLINEAR OPTICS OF ORGANIC MATERIALS VII, 2007, 6653