Symmetry-Aided Computation of the Detour Matrix and the Detour Index

详细信息    查看全文

• 作者：Gerta Rü ; cker and Christoph Rü ; cker
• 刊名：Journal of Chemical Information and Modeling
• 出版年：1998
• 出版时间：July 1998
• 年：1998
• 卷：38
• 期：4
• 页码：710 - 714
• 全文大小：71K
• 年卷期：v.38,no.4(July 1998)
• ISSN：1549-960X

文摘

A computer program for calculating the graph-theoretical detour matrix is introduced, which uses thetopological symmetry of a graph to minimize path-tracing. The high performance of the program allowsone to treat graphs of the complexity of fullerenes (e.g., C₆₀). A more logical definition of the detourmatrix and the detour index than is presently in use is proposed. Index is probed as a descriptor forboiling points of acyclic and cyclic alkanes. The detour index in combination with the Wiener index W ismore useful than Hosoya's Z index for regression of the boiling points of a large sample of compoundscontaining all acyclic and cyclic alkanes with known boiling points from methane up to polycyclic octanes.