Molecular modeling among the most promising techniques in a so called computer-aided drug design. Accordingly, a model based on molecular modeling is established in order to study the substitutional impact upon electronic properties of acetylsalicylic acid which is commonly known as aspirin. Each model structure is subjected to calculation using DFT at B3LYP/6-31G(d,p) model. The reactivity of aspirin is highly affected by several additives, such as NH 2 , Cl and CN groups. Such behavior constructs a highly sensitive tunable molecule that can be fulfilled in promising applications. Molecular electrostatic potential (MESP) is chosen to show either electrophilic or nucleophilic aspirin interplays. Both IR and Raman spectra are efficiently varied by S, CN, Se and Cl functionalization additions.

中文翻译：

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取代基对乙酰水杨酸电子性质的影响

分子建模是所谓的计算机辅助药物设计中最有前途的技术之一。因此，建立了基于分子模型的模型，以研究取代对通常称为阿司匹林的乙酰水杨酸的电子特性的影响。每个模型结构都在 B3LYP/6-31G(d,p) 模型中使用 DFT 进行计算。阿司匹林的反应性受到多种添加剂的高度影响，例如NH 2 、Cl 和CN 基团。这种行为构建了一个高度敏感的可调分子，可以在有希望的应用中实现。选择分子静电势 (MESP) 来显示亲电或亲核阿司匹林的相互作用。S、CN、Se 和 Cl 官能化添加有效地改变了红外和拉曼光谱。