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Quantitative Structure-Property Relationship Research of Main Group Compounds 被引量:1

Quantitative Structure-Property Relationship Research of Main Group Compounds
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摘要 New appronches were applied to improve the molecular connectivity indices m^X^τ. 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 Strncture-Property Relationship ( QSPR ) analysis. New appronches were applied to improve the molecular connectivity indices m^X^τ. 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 Strncture-Property Relationship ( QSPR ) analysis.
作者 雷克林
机构地区 Chemistry Department
出处 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS 2006年第3期172-173,共2页 武汉理工大学学报(材料科学英文版)
基金 Funded bythe Natural Science andthe Education Office Founda-tion of Hubei Province(No.2005ABA016 and 2004Q002)
关键词 vertex connectivity topological index DISTANCE main group compounds QSPR vertex connectivity topological index distance main group compounds QSPR
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同被引文献3

  • 1[11]Blum D J W,Speece R E.Determining Chemical Toxicity to Aquatic Species:The use of QSARs and[J].Environ Sci Technol,1990,24(3):284-293.
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  • 3王振东.Definition and Application of Topological Index Based on Bond Connectivity[J].Journal of Wuhan University of Technology(Materials Science),2003,18(2):85-88. 被引量:1

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