2013
DOI: 10.1002/poc.3190
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Network of secondary‐substituted adamantane amines

Abstract: The set of 42 diastereomeric structures resulting from various degrees of substitution of secondary -CH 2groups by amines -NHwithin the adamantane skeleton are investigated. They are placed into a substitution-reaction network viewed as a partial ordering, and the resultant reaction network (or Hasse diagram) displayed to illustrate different features. Ground-state ab-initio total energies of the 42 species are computed. A systematic cluster expansion of these total energies and associated internal energies is… Show more

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Cited by 3 publications
(3 citation statements)
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“…Although there is no room for interpolations, structures encoding chemical information about similarity and order can be used, as shown by Klein and coworkers [60,61,62]. 23 They have estimated properties of unknown substances, which makes foreseeable using the ordered hypergraph structure to estimate unknown properties of known elements.…”
Section: Discussionmentioning
confidence: 99%
“…Although there is no room for interpolations, structures encoding chemical information about similarity and order can be used, as shown by Klein and coworkers [60,61,62]. 23 They have estimated properties of unknown substances, which makes foreseeable using the ordered hypergraph structure to estimate unknown properties of known elements.…”
Section: Discussionmentioning
confidence: 99%
“…Nevertheless,t he structurec an still be used as ap redictive tool. Klein and co-workers [114][115][116] devised algorithms based on ordered structures to estimate properties of the ordered objects. Some examples of theses tructures are the partially ordered sets of molecules relatedb yt he suitability of one to be obtained by H-substitution of the other.T hese structures have been used to foresee physico-chemicalp roperties of the associated substances to the ordered molecules.…”
Section: Bringing Back Predictionsmentioning
confidence: 99%
“…Nevertheless, the structure can still be used as a predictive tool. Klein and co-workers [60,61,62] devised algorithms xxxiThis was clear to Mendeleev, who wrote in his 1869 extended paper on the system: "I shall now give one of the many systems of elements which are based upon the atomic weight." [37] Mendeleev's awareness of the generality of his devise is evident when suggesting alternative tables for the system in 1869.…”
Section: Bringing Back Predictionsmentioning
confidence: 99%