金刚烷和二金刚烷单元共享顶点、边或六元环的环状和非环状聚集体的能量
Energies for cyclic and acyclic aggregations of adamantane and diamantane units sharing vertices, edges, or six-membered rings
摘要：
类金刚烷是具有由金刚烷笼的聚合物样复合物组成的碳骨架的烃。本文描述了计算的总能量和“SWB-张力”能量（通常称为“应变”能量），对于具有成对共享一个碳原子的$n$金刚烷或二金刚烷单元的物质：（螺-[n]金刚烷或螺-[ $n$ ]金刚烷）;一个C-C键（单键共享-[ $n$ ]金刚烷或单键共享-[ $n$ ]二金刚烷）;或一个椅子形六边形碳原子（1234-螺旋-cata-[ $n$ ]金刚烷）。每一个研究的聚合物样类型被认为是一个非环状或环状链的金刚烷或金刚烷单元笼。随着$n$值的增加，非环状聚集体的SWB-张力能呈线性增加，而环状聚集体的净SWB-张力能往往在合适的$n$值处经历一个极小值。在所有五种情况下，一个有限的共同能量每单位（$E/n$）被认为是接近由环状和非环状链作为$n\to \infty $，从$E/n$与$1/n$的非环状链和$E/n$与$1/n^2$的环状链的图所揭示。
英文摘要：
Diamondoids are hydrocarbons having a carbon scaffold comprised from polymer-like composites of adamantane cages. The present paper 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\to \infty $, as revealed from plots of $E/n$ versus $1/n$ for acyclic chains and of $E/n$ versus $1/n^2$ for cyclic chains.
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