芳烃分子最小分子尺寸研究

Research on minimum molecular size of aromatic hydrocarbon

使用Gaussian和Materials Studio软件,分别以分子力场优化法和量子力学优化法获得分子稳定构型,在此基础上计算出多种常用芳烃分子的最小分子尺寸,结合最小分子尺寸计算结果和两种不同的反应机理,分析了各催化剂上的产物组成,很好地解释了反应的产物分布规律。研究结果表明,烷基越长、数量越多,对芳环的收缩作用影响越大,最小分子尺寸越小;当烷基数量增多到一定程度时,烷基的分布会有较大影响,烷基间的相互排斥作用起主要作用,导致最小分子尺寸变大。

The processes and corresponding catalysts and adsorbents in aromatic hydrocarbon production are reviewed.With Gaussian and Materials Studio software,the stable molecular structures are obtained by using molecular force field optimization method and quantum mechanical optimization method respectively,and the minimum molecule sizes of various common aromatic molecules are calculated.Combined with the calculation results of minimum molecular size and two different reaction mechanisms,the product composition on each catalyst is discussed,and the product distribution of each process is well explained.The results show that the longer and more alkyl groups,the greater the effect on the contraction of the aromatic ring,and the smaller the minimum molecular size.When the number of alkyl groups increases to a certain extent,its distribution will have a greater impact,and the repulsion between alkyl groups plays a major role,resulting in a larger minimum molecular size.