Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT

ABSTRACT - Internet Electron. J. Mol. Des. August 2002, Volume 1, Number 8, 401-409

A Modified Distance Matrix to Distinguish Cis/Trans Isomers of Cycloalkanes Chenzhong Cao and Hua Yuan Internet Electron. J. Mol. Des. 2002, 1, 401-409

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Abstract:
The general distance matrix D was modified to distinguish cis/trans isomers of cycloalkanes. A new topological index, VDI_(±1), was derived from the modified distance matrix (D_mod) according to the calculation of VDI proposed in a previous paper. This new structural descriptor discriminates all compounds studied in this paper. The regression analysis against the boiling temperatures (t_b) for 53 cis/trans isomers of cycloalkanes with VDI_(±1) and other topological indices gives a high correlation coefficient (r = 0.9961) and low standard deviation (s = 3.31 °C), which is much better than that obtained with VDI₍₀₎.

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