Abstract

The mechanism of interaction of adamantane with propylene has been studied by quantum-chemical calculations within the density functional theory (DFT). It has been shown that the main products of adamantane alkylation with propylene in the presence of acid catalysts are hydrocarbons with unbranched (normal-chain) substituents, 1-n-propyl- and 1-n-propenyladamantanes. The main stages of adamantane alkylation and the geometric and electronic structures of the intermediates have been determined. The thermodynamic characteristics of the studied adamantanes have been found, and the mechanisms of individual steps of their transformations have been proposed. The obtained data make it possible to control the process of preparation of substituted adamantanes with a defined structure that are of interest for the development of efficient energy-rich materials, high-density fuels, and thermally stable polymers.

中文翻译：

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金刚烷与丙烯的催化烷基化：量子化学计算和实验数据

摘要

在密度泛函理论（DFT）中，通过量子化学计算研究了金刚烷与丙烯的相互作用机理。已经表明，在酸催化剂的存在下，金刚烷与丙烯的烷基化的主要产物是具有直链（正链）取代基，1-正丙基和1- n的烃。-丙烯基金刚烷。已经确定了金刚烷烷基化的主要阶段以及中间体的几何和电子结构。已经发现了所研究的金刚烷的热力学特性，并提出了其转变的各个步骤的机理。所获得的数据使得可以控制具有确定结构的取代金刚烷的制备过程，这对于开发高效的富含能量的材料，高密度燃料和热稳定的聚合物十分重要。