THE STRUCTURES OF MOLECULAR TOPOLOGICAL-SPACES
THE STRUCTURES OF MOLECULAR TOPOLOGICAL-SPACES
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DOI：
10.1007/bf00551410
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发表时间：
1980-01-01
期刊：
影响因子：
--
通讯作者：
SIMMONS, HE
中科院分区：
文献类型：
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作者：
MERRIFIELD, RE;SIMMONS, HE
一般拓扑学的概念被用来推导分子结构的数学描述。它表明，一个拓扑空间上的一个有限的点集诱导一个唯一的图，因此有一个唯一确定的拓扑空间与每个交替分子。这个空间被证明是相同的商空间，其结果从分区的区域的真实的空间所占据的一个分子到原子子区域。分子拓扑空间是连通的，当且仅当分子是连通的，并且唯一具有等价拓扑空间的分子是立体异构体。非交替图与交替图的拓扑区别在于它们的图不能像交替图那样从拓扑空间导出。本文发展了一套分析有限拓扑组合结构的图论方法。的分子拓扑的基数被发现是一个分子的复杂性的措施和基数的子空间拓扑与分子的键是相对键强度的准确措施。发现了分子物理性质与拓扑测度之间的经验关联式。
The concepts of general topology are employed to derive a mathematical description of the structures of molecules. It is shown that a topological space on a finite set of points induces a unique graph and that as a consequence there is a uniquely determined topological space associated with every alternant molecule. This space is shown to be identical to the quotient space which results from partitioning the region of real space occupied by a molecule into atomic subregions. The molecular topological space is connected if and only if the molecule is connected and the only molecules having equivalent topological spaces are stereoisomers. Nonalternants are topologically distinguished from alternants by the fact that their graphs are not derivable from a topological space as are those of alternants. A set of graph-theoretical techniques for analyzing the combinatorial structure of finite topologies is developed. The cardinality of the molecular topology is found to be a measure of molecular complexity and the cardinalities of the subspace topologies associated with the bonds of the molecule are accurate measures of relative bond strength. Several empirical correlations between physical properties of molecules and topological measures are found.