基于密度泛函理论计算的对二甲苯构象分析

M. Suhail
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引用次数: 1

摘要

研究了许多脂族化合物如乙烷、丁烷、环己烷及其衍生物的不同构象,以找到最具反应性和最稳定的构象。通过理论DFT计算,首次发现了对二甲苯的两种构象,并对每种构象的振动模式、拉曼活性和其他光谱进行了研究。明确区分两种构象的最重要数据是去极化光谱。此外,在对二甲苯的两种构象中还发现了许多其他参数的不同,如两种构象的Mulliken电荷、优化能、HOMO。此外,本研究预测了为什么对二甲苯的黯然构象异构体比交错构象异构体更具反应性。以HOMO-LUMO能隙为基础解释了遮蔽形式的反应性。此外,所提出的研究为未来的工作打开了大门,因为每个符合者都可以生产特定的产品。此外,反应速率还取决于构象体及其相对稳定性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
A theoretical density functional theory calculation-based analysis of conformers of p-xylene
Different conformers of many aliphatic compounds such as ethane, butane, cyclohexane and their derivatives have been studied to find the most reactive as well as the most stable conformer. For the first time, two conformers of p-xylene were found using theoretical DFT calculation and the vibrational modes, Raman activity, and other spectra of each conformer were also studied. The most significant data that clearly distinguished both conformers was depolarization spectra. Besides, many other parameters were found different in both conformers of p-xylene such as Mulliken charge’s, optimization energy, HOMO’s of both conformers. Also, the presented study predicts, why eclipsed conformer of p-xylene is more reactive than staggered conformer. The reactivity of the eclipsed form is explained on the basis of HOMO-LUMO energy gap. Also, the presented study opens the door for future work to be done because each conformer can produce a specific product. Moreover, the rates of reaction are also dependent on the conformers and their relative stability.
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