Energies for Cyclic and Acyclic Aggregations of Adamantane and Diamantane Units Sharing Vertices, Edges, or Six-Membered Rings uri icon

abstract

  • 2015 Wiley Periodicals, Inc. 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 n. In all five cases, a limiting common energy per unit (E/n) is found to be approached by both cyclic and acyclic chains as n, as revealed from plots of E/n versus 1/n for acyclic chains and of E/n versus 1/n2 for cyclic chains.

published proceedings

  • INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

altmetric score

  • 1

author list (cited authors)

  • Balaban, A. T., Bhattacharya, D., Klein, D. J., & Ortiz, Y. P.

citation count

  • 2

complete list of authors

  • Balaban, Alexandru T||Bhattacharya, Debojit||Klein, Douglas J||Ortiz, Yenni P

publication date

  • January 2016

publisher