选择的二胺和常见的染剂/稀释剂之间的相互作用的分子方面:理论化学方法的法医应用
Jelica Džodić1, Milica Marković1, Dejan Milenković2
1Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12-16, 11000 Belgrade, Serbia.
这项研究使用量子化学来分析二胺与常见染剂的相互作用. 这些方法准确地预测了复杂的法医样本中的光谱变化.
科学领域:
- 法医化学 法医化学
- 计算化学计算化学
- 频谱学是一种光谱学.
背景情况:
- 二胺在法医分析中很常见,但通常与伪造剂混合.
- 由于复杂的相互作用,准确地识别混合物中的二是具有挑战性的.
研究的目的:
- 调查洛拉泽巴姆 (LOR) 和阿尔普拉佐拉姆 (ALP) 与常见的染剂/稀释剂之间的相互作用.
- 评估量子化学方法用于分析二胺混合物的实用性.
主要方法:
- 红外 (IR) 光谱学和量子化学计算 (DFT,QTAIM,分子动力学).
- 优化晶体结构和计算振动和C NMR光谱.
- 制造二胺-杂剂/稀释剂系统的建模,以预测稳定的结构和相互作用.
主要成果:
- M05-2X功能性显示在预测结构参数方面具有高准确性.
- 在LOR中确定和分析了分子内相互作用.
- 鉴定出了二类药物和造剂之间最强的相互作用,与观察到的光谱变化相关.
结论:
- 量子化学方法,包括DFT和QTAIM,是分析复杂的法医混合物的宝贵工具.
- 这项研究成功地阐明了由二胺和乱药相互作用引起的光谱变化.
- 计算方法可以在法医样本中评估二的结构稳定性.
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