Abstract

This study aims to develop a new type of semiconductor material. In this context, the coordination complex (CH₃–CH₂–C₆H₄–NH₂)₂ ZnBr₂ material was subjected to UV–Vis spectroscopy and the dependent theoretical density functional theory (TD-DFT) studies. The optical properties such as optical absorption, bandgap, and molecular orbital energies are determined and discussed. The experimental results and theoretical conclusions appear to be in good agreement. Although we checked that the experimental molecular geometry is predicted correctly using the (TD-DFT) method. The molecular electrostatic potential (MEP) was calculated to predict physicochemical properties. The molecular composition of HOMO–LUMO and their bandgap energies are represented to explain the activity of the title compound. So, the studied material seems to have a semiconductor behavior.

中文翻译：

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(C2H5C6H4NH2)2ZnBr2 配合物的光学性质：实验和量子化学研究

摘要

本研究旨在开发一种新型半导体材料。在这种情况下，配位络合物 (CH ₃ –CH ₂ –C ₆ H ₄ –NH ₂ ) ₂ ZnBr ₂材料进行了紫外-可见光谱和相关理论密度泛函理论（TD-DFT）研究。确定并讨论了光学特性，例如光吸收、带隙和分子轨道能量。实验结果和理论结论似乎吻合得很好。尽管我们检查了使用（TD-DFT）方法正确预测了实验分子几何形状。计算分子静电势 (MEP) 以预测物理化学性质。HOMO-LUMO 的分子组成及其带隙能量被表示以解释标题化合物的活性。因此，所研究的材料似乎具有半导体行为。