Predicting densities of nitrocubanes using partial orders Academic Article

abstract

• The nitrocubane substitution network shows the pattern by which single nitro-substitutions starting from cubane lead ultimately to octanitrocubane. Of the 22 member species, densities have been experimentally measured for only 8, and we utilise these to estimate the densities of the other 14 members. The network is viewed as a partially ordered set (or poset), which is used for posetic interpolative methods, which in turn differ from conventional QSAR/QSPR procedures based directly on molecular structures. The posetic methods utilised are the "cluster-expansion" and the "splinoid" ones, which turn out to be stable procedures as assessed by the leave-one-out cross-validation technique. 2011 Springer Science+Business Media, LLC.

authors

• Klein, Douglas

published proceedings

• JOURNAL OF MATHEMATICAL CHEMISTRY

author list (cited authors)

• Restrepo, G., & Klein, D. J.

citation count

• 7

complete list of authors

• Restrepo, Guillermo||Klein, Douglas J

publication date

• August 2011

publisher

• Springer Nature  Publisher

published in

• Journal of Mathematical Chemistry  Journal

keywords

• Cluster Expansion
• Density Estimation
• Nitrocubanes
• Posets
• Splinoid

Digital Object Identifier (DOI)

• 10.1007/s10910-011-9834-3

start page

• 1311

end page

• 1321

volume

• 49

issue

• 7

URL

• http://dx.doi.org/10.1007/s10910-011-9834-3