Dissertation > Mathematical sciences and chemical > Chemistry > Chemical principles and methods > Chemistry and other disciplines > Chemistry and Mathematics

The Development of Topological Indices and Their Application to the QSPR/QSAR Studies

Author YangChunSheng
Tutor ZhongChongLi
School Beijing University of Chemical Technology
Course Chemical Engineering
Keywords Topological index Quantitative structure - property / activity relationships Connectivity index Polymer Isomers Stereoisomers
CLC O6-051
Type PhD thesis
Year 2005
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Compounds quantitative structure - property / activity relationship study , topological index is the third class of molecular descriptors in addition to the physical and chemical parameters and quantization parameter calculation method is simple, do not need to experiment or complex quantitative calculations , it is widely the application . In this regard , the work mainly for the following two aspects: the development and topological index compound structure-activity relationship research . The key findings are: 1. Polymer high - end connectivity index calculated . Creatively made ??using a cyclic structure constituted by the polymer repeat unit ( one or several ) to calculate the connectivity index of the polymer molecules , thereby solving the problem of higher order polymer connectivity index is calculated , the polymerization Connectivity Index model study of a wide range of application , laid the theoretical foundation . 2 with improved connectivity index isomers can be distinguished . Connectivity Index distinguish the same isomers having a lot of defects, the present work is the introduction of non-hydrogen atoms contained in the adjacency matrix solitary on the number of electrons and the number of pi key , and adjacent non-hydrogen atoms connected to a hydrogen atom information, improved connectivity index, the new index not only retains the features of the original index , at the same time can be a good case with isomers . 3 the chiral factor defined and the chiral factor for zone breakup compound method . For the shortcomings of the conventional index can not break up compound , chiral factor defined for the zone breakup compound chiral factor , a large number of chiral compounds of structure - activity quantitative modeling studies show that the proposed chiral factor and chiral factor can be a good description of chiral molecules . 4 is proposed having a certain physical significance , can distinguish between the cis / trans isomer quantization - side connection

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