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Chemical Sub-Structural Cluster Expansions For Molecular Properties

 

作者: D.J. Klein,   T.G. Schmalz,   L. Bytautas,  

 

期刊: SAR and QSAR in Environmental Research  （Taylor Available online 1999）
卷期: Volume 10, issue 2-3  

页码: 131-156

 

ISSN:1062-936X

 

年代: 1999

 

DOI:10.1080/10629369908039173

 

出版商: Taylor & Francis Group

 

关键词: Cluster expansions;structure/property correlations;Möbius inversion;chemical graph theory;topological indices;acyclic conjugated hydrocarbons

 

数据来源: Taylor

 

摘要:

The correlation of different molecular sub-structures with various molecular properties has a long history, of over a century. And currently such structural characterizations still remain of central interest in chemistry. Thus a general formalism to analyze a property or activity in terms of sub-structural contributions is of interest, and is pursued here. The approach may indeed be viewed as a formalization and extension of standard bond-energy ideas as arise even in introductory chemistry courses. The present formalism allows for:

 

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