Abstract

In this study, the molecular structure of (E)-2-bromo-6-[(4-bromo-2-methylphenylimino)methyl]-4-chlorophenol has been investigated using crystallographic (XRD), spectroscopic (UV-vis, NMR), and computational (DFT, HOMA) methods. The refinement parameters in XRD study supports the preference of phenol-imine form by the compound in solid state. The analysis of HOMA indices indicates that C1/C6 ring (tautomeric ring) deviates slightly from the aromaticity while the C8/C13 ring preserves its aromaticity in solid state. For the solvent-media dependence of the tautomerism, UV-vis and NMR spectra of the compound were investigated. It is found that the compound prefers only phenol-imine form in solvent media as in the case of solid state.

中文翻译：

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（E）-2-溴-6-[（4-溴-2-甲基苯基亚氨基）甲基] -4-氯苯酚的分子结构研究

摘要

在这项研究中，（的分子结构ë）- 2-溴-6 - [（4-溴-2-甲基苯基亚氨基）甲基] -4-氯苯酚已经使用研究晶体（XRD），光谱（UV-VIS，NMR ）和计算（DFT，HOMA）方法。XRD研究中的精制参数支持固态化合物对酚亚胺形式的偏爱。HOMA指数的分析表明，C1 / C6环（互变异构环）与芳香性略有不同，而C8 / C13环则保留了固态的芳香性。对于互变异构的溶剂-介质依赖性，研究了该化合物的UV-vis和NMR光谱。发现该化合物在溶剂介质中仅像固态的情况那样优选酚亚胺形式。