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• W1917271857 abstract "Diamondoids are hydrocarbons having a carbon scaffold comprised from polymer‐like composites of adamantane cages. This article describes computed total energies and “SWB‐tension” energies (often referred to as “strain” energies) for species having n adamantane or diamantane units sharing pairwise: one carbon atom (spiro‐[ n ]adamantane or spiro‐[ n ]diamantane); one CC bond (one‐bond‐sharing‐[ n ]adamantane or one‐bond‐sharing‐[ n ]diamantane); or one chair‐shaped hexagon of carbon atoms (1234‐helical‐cata‐[ n ]diamantanes). Each of the five investigated polymer‐like types is considered either as an acyclic or a cyclic chain of adamantane‐ or diamantane‐unit cages. With increasing n values, SWB‐tension energies for acyclic aggregates are found to increase linearly, while the net SWB‐tension energies of cyclic aggregates often go thru a minimum at a suitable value of . In all five cases, a limiting common energy per unit ( ) is found to be approached by both cyclic and acyclic chains as , as revealed from plots of versus 1/ n for acyclic chains and of versus 1/ n 2 for cyclic chains. © 2015 Wiley Periodicals, Inc." @default.
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• W1917271857 date "2015-10-20" @default.
• W1917271857 modified "2023-10-16" @default.
• W1917271857 title "Energies for cyclic and acyclic aggregations of adamantane and diamantane units sharing vertices, edges, or six-membered rings" @default.
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• W1917271857 doi "https://doi.org/10.1002/qua.25031" @default.
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